Entering Link 1 = C:\G09W\l1.exe PID= 3192. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 20-Mar-2013 ****************************************** %chk=E:\3rdyearcomplab\Module3\MA\MA\MAopt.chk ---------------------------------------- # opt freq b3lyp/3-21g geom=connectivity ---------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ MA opt ------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.82459 2.34946 0. C 0.74878 3.15502 -0.00029 H 2.87438 2.64595 0.00028 H 0.73742 4.24581 -0.00001 O -0.09836 0.90164 0. C -0.53113 2.37514 -0.00113 O -1.66871 2.8358 -0.00244 C 1.43736 0.90164 0. O 2.20007 -0.05991 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.344 estimate D2E/DX2 ! ! R2 R(1,3) 1.0909 estimate D2E/DX2 ! ! R3 R(1,8) 1.4987 estimate D2E/DX2 ! ! R4 R(2,4) 1.0909 estimate D2E/DX2 ! ! R5 R(2,6) 1.4988 estimate D2E/DX2 ! ! R6 R(5,6) 1.5357 estimate D2E/DX2 ! ! R7 R(5,8) 1.5357 estimate D2E/DX2 ! ! R8 R(6,7) 1.2273 estimate D2E/DX2 ! ! R9 R(8,9) 1.2273 estimate D2E/DX2 ! ! A1 A(2,1,3) 127.4035 estimate D2E/DX2 ! ! A2 A(2,1,8) 111.8518 estimate D2E/DX2 ! ! A3 A(3,1,8) 120.7447 estimate D2E/DX2 ! ! A4 A(1,2,4) 127.4219 estimate D2E/DX2 ! ! A5 A(1,2,6) 111.8196 estimate D2E/DX2 ! ! A6 A(4,2,6) 120.7585 estimate D2E/DX2 ! ! A7 A(6,5,8) 106.3677 estimate D2E/DX2 ! ! A8 A(2,6,5) 104.9874 estimate D2E/DX2 ! ! A9 A(2,6,7) 126.5995 estimate D2E/DX2 ! ! A10 A(5,6,7) 128.4132 estimate D2E/DX2 ! ! A11 A(1,8,5) 104.9736 estimate D2E/DX2 ! ! A12 A(1,8,9) 126.6047 estimate D2E/DX2 ! ! A13 A(5,8,9) 128.4217 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -0.0188 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 179.9795 estimate D2E/DX2 ! ! D3 D(8,1,2,4) 179.9769 estimate D2E/DX2 ! ! D4 D(8,1,2,6) -0.0248 estimate D2E/DX2 ! ! D5 D(2,1,8,5) -0.0132 estimate D2E/DX2 ! ! D6 D(2,1,8,9) 179.9868 estimate D2E/DX2 ! ! D7 D(3,1,8,5) 179.9828 estimate D2E/DX2 ! ! D8 D(3,1,8,9) -0.0172 estimate D2E/DX2 ! ! D9 D(1,2,6,5) 0.0519 estimate D2E/DX2 ! ! D10 D(1,2,6,7) -179.9481 estimate D2E/DX2 ! ! D11 D(4,2,6,5) -179.9497 estimate D2E/DX2 ! ! D12 D(4,2,6,7) 0.0503 estimate D2E/DX2 ! ! D13 D(8,5,6,2) -0.057 estimate D2E/DX2 ! ! D14 D(8,5,6,7) 179.943 estimate D2E/DX2 ! ! D15 D(6,5,8,1) 0.0439 estimate D2E/DX2 ! ! D16 D(6,5,8,9) -179.9561 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 48 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.824592 2.349459 0.000000 2 6 0 0.748776 3.155016 -0.000288 3 1 0 2.874379 2.645947 0.000282 4 1 0 0.737419 4.245812 -0.000006 5 8 0 -0.098361 0.901639 0.000000 6 6 0 -0.531131 2.375135 -0.001130 7 8 0 -1.668713 2.835800 -0.002440 8 6 0 1.437364 0.901639 0.000000 9 8 0 2.200073 -0.059913 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343987 0.000000 3 H 1.090852 2.185713 0.000000 4 H 2.185887 1.090855 2.669488 0.000000 5 O 2.407059 2.407353 3.446708 3.447031 0.000000 6 C 2.355863 1.498792 3.416261 2.260233 1.535735 7 O 3.526998 2.438475 4.547058 2.788837 2.491383 8 C 1.498709 2.356239 2.260005 3.416638 1.535725 9 O 2.438454 3.527326 2.788614 4.547376 2.491461 6 7 8 9 6 C 0.000000 7 O 1.227317 0.000000 8 C 2.458895 3.659057 0.000000 9 O 3.659089 4.832459 1.227317 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.671862 1.214269 -0.000042 2 6 0 -0.672126 1.214469 0.000306 3 1 0 1.334601 2.080719 -0.000273 4 1 0 -1.334887 2.080906 0.000703 5 8 0 0.000052 -1.097138 0.000807 6 6 0 -1.229411 -0.176865 0.000047 7 8 0 -2.416166 -0.489784 -0.000629 8 6 0 1.229484 -0.176840 0.000014 9 8 0 2.416293 -0.489556 -0.000476 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0562771 2.1282010 1.6350606 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 263.3527105370 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3586944. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -377.168487952 A.U. after 15 cycles Convg = 0.3399D-08 -V/T = 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.10466 -19.09404 -19.09359 -10.30494 -10.30410 Alpha occ. eigenvalues -- -10.20147 -10.20025 -1.11523 -1.10383 -1.03120 Alpha occ. eigenvalues -- -0.85575 -0.70988 -0.60514 -0.59778 -0.52908 Alpha occ. eigenvalues -- -0.48003 -0.47798 -0.47015 -0.45271 -0.42875 Alpha occ. eigenvalues -- -0.39895 -0.33135 -0.32154 -0.31553 -0.30213 Alpha virt. eigenvalues -- -0.12561 0.00203 0.04647 0.04969 0.10576 Alpha virt. eigenvalues -- 0.11166 0.16980 0.20771 0.28107 0.33725 Alpha virt. eigenvalues -- 0.36719 0.46305 0.63275 0.63799 0.69818 Alpha virt. eigenvalues -- 0.72073 0.73325 0.73741 0.74558 0.77109 Alpha virt. eigenvalues -- 0.79326 0.91718 0.95790 0.99399 1.08400 Alpha virt. eigenvalues -- 1.17253 1.30295 1.39944 1.47673 1.49977 Alpha virt. eigenvalues -- 1.50081 1.53929 1.56408 1.58023 1.58766 Alpha virt. eigenvalues -- 1.62240 1.70884 1.92433 2.04457 2.97215 Alpha virt. eigenvalues -- 3.30788 3.38415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.799524 0.179425 0.373629 -0.029908 -0.079805 -0.050054 2 C 0.179425 5.799486 -0.029920 0.373681 -0.079842 0.102424 3 H 0.373629 -0.029920 0.435629 -0.000648 0.001029 0.003464 4 H -0.029908 0.373681 -0.000648 0.435534 0.001026 -0.027134 5 O -0.079805 -0.079842 0.001029 0.001026 8.256000 0.196137 6 C -0.050054 0.102424 0.003464 -0.027134 0.196137 4.697271 7 O 0.004059 -0.073565 -0.000006 -0.001869 -0.022689 0.507813 8 C 0.102453 -0.049977 -0.027152 0.003459 0.196082 -0.054761 9 O -0.073568 0.004059 -0.001867 -0.000006 -0.022684 -0.000279 7 8 9 1 C 0.004059 0.102453 -0.073568 2 C -0.073565 -0.049977 0.004059 3 H -0.000006 -0.027152 -0.001867 4 H -0.001869 0.003459 -0.000006 5 O -0.022689 0.196082 -0.022684 6 C 0.507813 -0.054761 -0.000279 7 O 8.009131 -0.000278 0.000000 8 C -0.000278 4.697169 0.507843 9 O 0.000000 0.507843 8.009110 Mulliken atomic charges: 1 1 C -0.225756 2 C -0.225772 3 H 0.245841 4 H 0.245864 5 O -0.445253 6 C 0.625120 7 O -0.422597 8 C 0.625163 9 O -0.422609 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020085 2 C 0.020092 5 O -0.445253 6 C 0.625120 7 O -0.422597 8 C 0.625163 9 O -0.422609 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 663.9504 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 4.0279 Z= 0.0006 Tot= 4.0279 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.8340 YY= -36.4478 ZZ= -37.7426 XY= -0.0023 XZ= -0.0019 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4926 YY= 3.8937 ZZ= 2.5989 XY= -0.0023 XZ= -0.0019 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0026 YYY= 4.9793 ZZZ= -0.0032 XYY= -0.0027 XXY= 10.1331 XXZ= 0.0131 XZZ= 0.0005 YZZ= -4.8578 YYZ= -0.0005 XYZ= -0.0019 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -620.0002 YYYY= -192.2892 ZZZZ= -31.6966 XXXY= -0.0080 XXXZ= -0.0062 YYYX= -0.0092 YYYZ= 0.0041 ZZZX= 0.0014 ZZZY= -0.0010 XXYY= -115.0659 XXZZ= -88.7532 YYZZ= -42.9892 XXYZ= -0.0055 YYXZ= -0.0062 ZZXY= 0.0008 N-N= 2.633527105370D+02 E-N=-1.409178928313D+03 KE= 3.735960065419D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004441353 0.007832517 0.000010364 2 6 0.008713571 -0.002244032 0.000002022 3 1 -0.008119810 -0.002818980 0.000002727 4 1 -0.000410712 -0.008599106 -0.000021875 5 8 0.015909375 0.021249665 -0.000068424 6 6 0.008634317 -0.007933902 0.000032618 7 8 0.026089816 -0.030124299 0.000047607 8 6 -0.010114604 0.006092160 -0.000014292 9 8 -0.036260599 0.016545978 0.000009253 ------------------------------------------------------------------- Cartesian Forces: Max 0.036260599 RMS 0.012864483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043245429 RMS 0.015799227 Search for a local minimum. Step number 1 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00448 0.00589 0.00611 0.01610 0.01636 Eigenvalues --- 0.02160 0.16000 0.16000 0.22643 0.24694 Eigenvalues --- 0.25000 0.25000 0.28333 0.28529 0.31449 Eigenvalues --- 0.32337 0.34714 0.34714 0.54026 0.92213 Eigenvalues --- 0.92213 RFO step: Lambda=-2.54605964D-02 EMin= 4.47758657D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07211676 RMS(Int)= 0.00237168 Iteration 2 RMS(Cart)= 0.00243913 RMS(Int)= 0.00007469 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.00007467 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53977 -0.01968 0.00000 -0.03314 -0.03301 2.50676 R2 2.06141 -0.00858 0.00000 -0.02303 -0.02303 2.03838 R3 2.83215 -0.00579 0.00000 -0.01634 -0.01630 2.81585 R4 2.06142 -0.00859 0.00000 -0.02307 -0.02307 2.03835 R5 2.83231 -0.00580 0.00000 -0.01637 -0.01633 2.81598 R6 2.90212 -0.04325 0.00000 -0.13796 -0.13806 2.76406 R7 2.90210 -0.04323 0.00000 -0.13790 -0.13799 2.76411 R8 2.31929 -0.03549 0.00000 -0.03745 -0.03745 2.28184 R9 2.31929 -0.03550 0.00000 -0.03746 -0.03746 2.28183 A1 2.22361 0.00573 0.00000 0.02264 0.02255 2.24616 A2 1.95218 -0.01041 0.00000 -0.03966 -0.03948 1.91270 A3 2.10739 0.00468 0.00000 0.01702 0.01693 2.12432 A4 2.22393 0.00566 0.00000 0.02237 0.02229 2.24622 A5 1.95162 -0.01029 0.00000 -0.03919 -0.03901 1.91261 A6 2.10763 0.00463 0.00000 0.01681 0.01672 2.12436 A7 1.85647 -0.00529 0.00000 -0.01825 -0.01852 1.83794 A8 1.83238 0.01297 0.00000 0.04844 0.04839 1.88077 A9 2.20958 0.01454 0.00000 0.05210 0.05212 2.26170 A10 2.24123 -0.02751 0.00000 -0.10054 -0.10052 2.14072 A11 1.83214 0.01303 0.00000 0.04866 0.04862 1.88075 A12 2.20967 0.01451 0.00000 0.05198 0.05200 2.26167 A13 2.24138 -0.02753 0.00000 -0.10064 -0.10062 2.14076 D1 -0.00033 0.00001 0.00000 0.00010 0.00010 -0.00023 D2 3.14123 0.00001 0.00000 0.00021 0.00021 3.14144 D3 3.14119 0.00001 0.00000 0.00021 0.00021 3.14140 D4 -0.00043 0.00002 0.00000 0.00032 0.00032 -0.00012 D5 -0.00023 0.00000 0.00000 0.00002 0.00001 -0.00022 D6 3.14136 0.00000 0.00000 0.00006 0.00006 3.14142 D7 3.14129 0.00000 0.00000 0.00013 0.00012 3.14141 D8 -0.00030 0.00001 0.00000 0.00016 0.00016 -0.00014 D9 0.00091 -0.00002 0.00000 -0.00049 -0.00050 0.00041 D10 -3.14069 -0.00001 0.00000 -0.00020 -0.00019 -3.14088 D11 -3.14071 -0.00001 0.00000 -0.00039 -0.00040 -3.14111 D12 0.00088 0.00000 0.00000 -0.00010 -0.00009 0.00079 D13 -0.00099 0.00001 0.00000 0.00047 0.00048 -0.00052 D14 3.14060 0.00001 0.00000 0.00018 0.00020 3.14079 D15 0.00077 -0.00001 0.00000 -0.00032 -0.00031 0.00045 D16 -3.14083 -0.00001 0.00000 -0.00035 -0.00035 -3.14118 Item Value Threshold Converged? Maximum Force 0.043245 0.000450 NO RMS Force 0.015799 0.000300 NO Maximum Displacement 0.272232 0.001800 NO RMS Displacement 0.072503 0.001200 NO Predicted change in Energy=-1.373496D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.836344 2.379622 0.000073 2 6 0 0.774397 3.174554 -0.000346 3 1 0 2.880712 2.649467 0.000447 4 1 0 0.738979 4.252621 -0.000206 5 8 0 -0.067603 0.942804 -0.000351 6 6 0 -0.466805 2.349949 -0.000984 7 8 0 -1.622671 2.699268 -0.002149 8 6 0 1.395035 0.956385 -0.000085 9 8 0 2.056014 -0.054134 0.000018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.326518 0.000000 3 H 1.078666 2.170779 0.000000 4 H 2.170792 1.078649 2.675280 0.000000 5 O 2.385259 2.385303 3.406649 3.406679 0.000000 6 C 2.303340 1.490152 3.360890 2.252571 1.462675 7 O 3.473754 2.443734 4.503659 2.826712 2.345933 8 C 1.490086 2.303359 2.252501 3.360890 1.462702 9 O 2.443649 3.473754 2.826585 4.503634 2.345983 6 7 8 9 6 C 0.000000 7 O 1.207498 0.000000 8 C 2.325612 3.484852 0.000000 9 O 3.484857 4.594992 1.207494 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663282 1.251203 -0.000029 2 6 0 -0.663236 1.251280 0.000141 3 1 0 1.337695 2.093039 -0.000198 4 1 0 -1.337586 2.093145 0.000338 5 8 0 -0.000032 -1.039971 0.000503 6 6 0 -1.162811 -0.152636 0.000130 7 8 0 -2.297501 -0.565588 -0.000413 8 6 0 1.162801 -0.152662 -0.000005 9 8 0 2.297491 -0.565602 -0.000286 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7998659 2.3454379 1.7439184 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 270.0768165483 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3586944. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -377.183853142 A.U. after 15 cycles Convg = 0.6783D-08 -V/T = 2.0082 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005528077 -0.001819584 0.000000464 2 6 -0.003334105 0.004747311 0.000017116 3 1 -0.000597771 -0.000887521 0.000001264 4 1 -0.000682714 -0.000813372 -0.000012137 5 8 0.015111420 0.020173622 -0.000019167 6 6 -0.000351972 -0.012315823 -0.000017783 7 8 -0.003342656 -0.001599931 0.000019116 8 6 -0.011732949 -0.003815311 0.000008315 9 8 -0.000597331 -0.003669391 0.000002813 ------------------------------------------------------------------- Cartesian Forces: Max 0.020173622 RMS 0.006196488 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013913640 RMS 0.004297494 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.54D-02 DEPred=-1.37D-02 R= 1.12D+00 SS= 1.41D+00 RLast= 2.81D-01 DXNew= 5.0454D-01 8.4291D-01 Trust test= 1.12D+00 RLast= 2.81D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00442 0.00617 0.00641 0.01564 0.01648 Eigenvalues --- 0.02173 0.15966 0.16000 0.20026 0.22681 Eigenvalues --- 0.25000 0.25633 0.28476 0.28523 0.31354 Eigenvalues --- 0.32923 0.34714 0.34836 0.56340 0.92213 Eigenvalues --- 0.96111 RFO step: Lambda=-2.26448264D-03 EMin= 4.41668146D-03 Quartic linear search produced a step of 0.13708. Iteration 1 RMS(Cart)= 0.02336079 RMS(Int)= 0.00039549 Iteration 2 RMS(Cart)= 0.00056731 RMS(Int)= 0.00011366 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00011366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.50676 0.00807 -0.00453 0.01974 0.01502 2.52178 R2 2.03838 -0.00080 -0.00316 -0.00069 -0.00384 2.03454 R3 2.81585 0.00157 -0.00223 0.00757 0.00527 2.82113 R4 2.03835 -0.00079 -0.00316 -0.00065 -0.00381 2.03454 R5 2.81598 0.00154 -0.00224 0.00748 0.00518 2.82116 R6 2.76406 -0.01391 -0.01892 -0.04365 -0.06242 2.70164 R7 2.76411 -0.01391 -0.01892 -0.04368 -0.06244 2.70167 R8 2.28184 0.00274 -0.00513 0.00562 0.00049 2.28233 R9 2.28183 0.00274 -0.00513 0.00563 0.00050 2.28233 A1 2.24616 0.00181 0.00309 0.00586 0.00908 2.25524 A2 1.91270 -0.00218 -0.00541 -0.00229 -0.00797 1.90473 A3 2.12432 0.00036 0.00232 -0.00357 -0.00111 2.12321 A4 2.24622 0.00180 0.00305 0.00584 0.00903 2.25525 A5 1.91261 -0.00216 -0.00535 -0.00226 -0.00788 1.90473 A6 2.12436 0.00036 0.00229 -0.00358 -0.00115 2.12321 A7 1.83794 0.01176 -0.00254 0.04899 0.04685 1.88480 A8 1.88077 -0.00372 0.00663 -0.02221 -0.01551 1.86526 A9 2.26170 0.00471 0.00715 0.01651 0.02362 2.28532 A10 2.14072 -0.00099 -0.01378 0.00571 -0.00811 2.13261 A11 1.88075 -0.00371 0.00666 -0.02222 -0.01549 1.86526 A12 2.26167 0.00472 0.00713 0.01656 0.02366 2.28533 A13 2.14076 -0.00100 -0.01379 0.00566 -0.00817 2.13260 D1 -0.00023 0.00000 0.00001 0.00007 0.00008 -0.00014 D2 3.14144 0.00000 0.00003 -0.00003 -0.00001 3.14143 D3 3.14140 0.00000 0.00003 -0.00018 -0.00016 3.14124 D4 -0.00012 0.00000 0.00004 -0.00029 -0.00025 -0.00036 D5 -0.00022 0.00001 0.00000 0.00035 0.00035 0.00014 D6 3.14142 0.00000 0.00001 0.00007 0.00007 3.14149 D7 3.14141 0.00000 0.00002 0.00012 0.00014 3.14154 D8 -0.00014 0.00000 0.00002 -0.00016 -0.00014 -0.00029 D9 0.00041 0.00000 -0.00007 0.00012 0.00005 0.00046 D10 -3.14088 -0.00001 -0.00003 -0.00144 -0.00148 3.14083 D11 -3.14111 0.00000 -0.00005 0.00002 -0.00003 -3.14114 D12 0.00079 -0.00001 -0.00001 -0.00154 -0.00156 -0.00077 D13 -0.00052 0.00000 0.00007 0.00009 0.00016 -0.00036 D14 3.14079 0.00001 0.00003 0.00152 0.00153 -3.14086 D15 0.00045 0.00000 -0.00004 -0.00025 -0.00030 0.00016 D16 -3.14118 0.00000 -0.00005 0.00001 -0.00005 -3.14123 Item Value Threshold Converged? Maximum Force 0.013914 0.000450 NO RMS Force 0.004297 0.000300 NO Maximum Displacement 0.073841 0.001800 NO RMS Displacement 0.023562 0.001200 NO Predicted change in Energy=-1.532760D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.844378 2.383711 0.000048 2 6 0 0.776034 3.183365 -0.000478 3 1 0 2.889170 2.643610 0.000644 4 1 0 0.730925 4.259052 -0.000298 5 8 0 -0.038570 0.981573 -0.000826 6 6 0 -0.460871 2.347424 -0.001449 7 8 0 -1.627427 2.660193 -0.001443 8 6 0 1.390946 0.961362 -0.000024 9 8 0 2.019816 -0.069754 0.000243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334469 0.000000 3 H 1.076632 2.180981 0.000000 4 H 2.180982 1.076632 2.695863 0.000000 5 O 2.347656 2.347652 3.366605 3.366599 0.000000 6 C 2.305536 1.492894 3.363110 2.252709 1.429646 7 O 3.482797 2.459743 4.516628 2.849241 2.311327 8 C 1.492875 2.305519 2.252695 3.363092 1.429660 9 O 2.459729 3.482783 2.849232 4.516614 2.311330 6 7 8 9 6 C 0.000000 7 O 1.207757 0.000000 8 C 2.313093 3.463612 0.000000 9 O 3.463605 4.555765 1.207757 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667246 1.260165 -0.000014 2 6 0 -0.667223 1.260173 0.000004 3 1 0 1.347947 2.094302 0.000084 4 1 0 -1.347916 2.094315 0.000240 5 8 0 -0.000008 -0.990670 -0.000017 6 6 0 -1.156548 -0.150251 -0.000392 7 8 0 -2.277888 -0.598885 0.000189 8 6 0 1.156546 -0.150247 0.000091 9 8 0 2.277877 -0.598903 0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7843591 2.3789628 1.7613414 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.5141985929 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3586944. Integral accuracy reduced to 1.0D-05 until final iterations. DSYEVD returned Info= 135 IAlg= 4 N= 67 NDim= 67 NE2= 460719 trying DSYEV. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 135 IAlg= 4 N= 67 NDim= 67 NE2= 460719 trying DSYEV. SCF Done: E(RB3LYP) = -377.185308315 A.U. after 13 cycles Convg = 0.2848D-08 -V/T = 2.0080 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000871858 0.001829199 0.000023657 2 6 0.001502826 0.001351363 -0.000052500 3 1 0.000396957 0.000681023 0.000007315 4 1 0.000541692 0.000573083 -0.000010198 5 8 0.001045537 0.001393046 -0.000036433 6 6 0.001079098 -0.004748261 0.000168624 7 8 -0.003925215 0.002339618 -0.000063215 8 6 -0.004863767 -0.000312807 -0.000056519 9 8 0.003351014 -0.003106264 0.000019269 ------------------------------------------------------------------- Cartesian Forces: Max 0.004863767 RMS 0.001941099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004397194 RMS 0.001303132 Search for a local minimum. Step number 3 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.46D-03 DEPred=-1.53D-03 R= 9.49D-01 SS= 1.41D+00 RLast= 1.11D-01 DXNew= 8.4853D-01 3.3312D-01 Trust test= 9.49D-01 RLast= 1.11D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00430 0.00623 0.00649 0.01565 0.01654 Eigenvalues --- 0.02181 0.16000 0.16041 0.21612 0.22694 Eigenvalues --- 0.25000 0.25688 0.28247 0.28495 0.31332 Eigenvalues --- 0.34060 0.34714 0.35469 0.55924 0.92213 Eigenvalues --- 0.97605 RFO step: Lambda=-1.19404185D-04 EMin= 4.30067165D-03 Quartic linear search produced a step of -0.00250. Iteration 1 RMS(Cart)= 0.00304055 RMS(Int)= 0.00001144 Iteration 2 RMS(Cart)= 0.00000775 RMS(Int)= 0.00000767 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52178 -0.00015 -0.00004 -0.00043 -0.00046 2.52132 R2 2.03454 0.00055 0.00001 0.00120 0.00121 2.03575 R3 2.82113 0.00273 -0.00001 0.00802 0.00800 2.82913 R4 2.03454 0.00055 0.00001 0.00120 0.00121 2.03575 R5 2.82116 0.00272 -0.00001 0.00799 0.00798 2.82915 R6 2.70164 -0.00010 0.00016 -0.00300 -0.00284 2.69880 R7 2.70167 -0.00011 0.00016 -0.00301 -0.00286 2.69881 R8 2.28233 0.00440 0.00000 0.00421 0.00421 2.28654 R9 2.28233 0.00440 0.00000 0.00421 0.00421 2.28654 A1 2.25524 -0.00053 -0.00002 -0.00295 -0.00297 2.25227 A2 1.90473 -0.00009 0.00002 -0.00085 -0.00084 1.90389 A3 2.12321 0.00062 0.00000 0.00381 0.00381 2.12702 A4 2.25525 -0.00053 -0.00002 -0.00295 -0.00298 2.25227 A5 1.90473 -0.00010 0.00002 -0.00086 -0.00083 1.90390 A6 2.12321 0.00062 0.00000 0.00381 0.00381 2.12702 A7 1.88480 0.00081 -0.00012 0.00322 0.00311 1.88790 A8 1.86526 -0.00031 0.00004 -0.00075 -0.00072 1.86453 A9 2.28532 -0.00126 -0.00006 -0.00389 -0.00396 2.28136 A10 2.13261 0.00157 0.00002 0.00465 0.00465 2.13727 A11 1.86526 -0.00031 0.00004 -0.00076 -0.00072 1.86454 A12 2.28533 -0.00126 -0.00006 -0.00389 -0.00395 2.28138 A13 2.13260 0.00158 0.00002 0.00465 0.00467 2.13727 D1 -0.00014 0.00001 0.00000 0.00022 0.00022 0.00008 D2 3.14143 0.00002 0.00000 0.00100 0.00100 -3.14075 D3 3.14124 0.00002 0.00000 0.00122 0.00122 -3.14073 D4 -0.00036 0.00003 0.00000 0.00200 0.00200 0.00163 D5 0.00014 -0.00001 0.00000 0.00049 0.00049 0.00062 D6 3.14149 0.00000 0.00000 0.00100 0.00100 -3.14070 D7 3.14154 0.00000 0.00000 0.00139 0.00139 -3.14025 D8 -0.00029 0.00001 0.00000 0.00191 0.00190 0.00162 D9 0.00046 -0.00004 0.00000 -0.00378 -0.00378 -0.00332 D10 3.14083 0.00004 0.00000 0.00567 0.00565 -3.13670 D11 -3.14114 -0.00003 0.00000 -0.00307 -0.00306 3.13898 D12 -0.00077 0.00004 0.00000 0.00637 0.00637 0.00559 D13 -0.00036 0.00003 0.00000 0.00400 0.00400 0.00364 D14 -3.14086 -0.00004 0.00000 -0.00443 -0.00446 3.13786 D15 0.00016 -0.00001 0.00000 -0.00286 -0.00286 -0.00271 D16 -3.14123 -0.00002 0.00000 -0.00331 -0.00332 3.13864 Item Value Threshold Converged? Maximum Force 0.004397 0.000450 NO RMS Force 0.001303 0.000300 NO Maximum Displacement 0.007815 0.001800 NO RMS Displacement 0.003039 0.001200 NO Predicted change in Energy=-5.973086D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.844875 2.384583 0.000200 2 6 0 0.776726 3.184089 -0.000144 3 1 0 2.889508 2.647745 0.000100 4 1 0 0.734790 4.260542 -0.000659 5 8 0 -0.039004 0.980992 -0.001861 6 6 0 -0.462979 2.344746 0.001390 7 8 0 -1.630696 2.661730 -0.002862 8 6 0 1.388969 0.958579 -0.000325 9 8 0 2.022211 -0.072470 0.000581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334224 0.000000 3 H 1.077270 2.179796 0.000000 4 H 2.179796 1.077270 2.691454 0.000000 5 O 2.349271 2.349266 3.369607 3.369601 0.000000 6 C 2.308198 1.497119 3.366152 2.259409 1.428143 7 O 3.486605 2.463442 4.520226 2.855124 2.314814 8 C 1.497110 2.308189 2.259403 3.366142 1.428149 9 O 2.463445 3.486604 2.855132 4.520227 2.314820 6 7 8 9 6 C 0.000000 7 O 1.209983 0.000000 8 C 2.313260 3.466858 0.000000 9 O 3.466858 4.562849 1.209983 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667114 1.261955 -0.000312 2 6 0 -0.667110 1.261953 0.000001 3 1 0 1.345728 2.098611 -0.001226 4 1 0 -1.345726 2.098608 -0.000660 5 8 0 -0.000004 -0.990605 -0.000754 6 6 0 -1.156629 -0.152872 0.002587 7 8 0 -2.281424 -0.598835 -0.000856 8 6 0 1.156629 -0.152865 -0.000268 9 8 0 2.281424 -0.598841 0.000340 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7699411 2.3733168 1.7572759 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.2322395058 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3586944. DSYEVD returned Info= 135 IAlg= 4 N= 67 NDim= 67 NE2= 460719 trying DSYEV. DSYEVD returned Info= 135 IAlg= 4 N= 67 NDim= 67 NE2= 460719 trying DSYEV. SCF Done: E(RB3LYP) = -377.185375756 A.U. after 10 cycles Convg = 0.5284D-08 -V/T = 2.0081 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000372452 0.000402361 -0.000066296 2 6 0.000279429 0.000471278 0.000391965 3 1 0.000027905 0.000093676 -0.000031671 4 1 0.000082003 0.000053226 0.000023098 5 8 0.000319096 0.000422987 0.000343822 6 6 -0.000399834 -0.001125479 -0.001130714 7 8 -0.000257951 0.000494261 0.000408101 8 6 -0.000968828 -0.000707041 0.000119766 9 8 0.000545728 -0.000105271 -0.000058070 ------------------------------------------------------------------- Cartesian Forces: Max 0.001130714 RMS 0.000476330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000611600 RMS 0.000251233 Search for a local minimum. Step number 4 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.74D-05 DEPred=-5.97D-05 R= 1.13D+00 SS= 1.41D+00 RLast= 2.19D-02 DXNew= 8.4853D-01 6.5774D-02 Trust test= 1.13D+00 RLast= 2.19D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00436 0.00634 0.00707 0.01593 0.01650 Eigenvalues --- 0.02182 0.15666 0.16000 0.19731 0.22694 Eigenvalues --- 0.24532 0.25000 0.28263 0.28496 0.31331 Eigenvalues --- 0.31440 0.34714 0.34877 0.56487 0.92213 Eigenvalues --- 0.96457 RFO step: Lambda=-7.74365356D-05 EMin= 4.35784442D-03 Quartic linear search produced a step of 0.15333. Iteration 1 RMS(Cart)= 0.00864959 RMS(Int)= 0.00029603 Iteration 2 RMS(Cart)= 0.00018218 RMS(Int)= 0.00022473 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00022473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52132 0.00005 -0.00007 0.00001 -0.00007 2.52125 R2 2.03575 0.00005 0.00018 0.00059 0.00077 2.03652 R3 2.82913 0.00061 0.00123 0.00630 0.00742 2.83655 R4 2.03575 0.00005 0.00018 0.00059 0.00077 2.03652 R5 2.82915 0.00061 0.00122 0.00624 0.00758 2.83672 R6 2.69880 -0.00006 -0.00044 -0.00367 -0.00403 2.69477 R7 2.69881 -0.00006 -0.00044 -0.00366 -0.00416 2.69465 R8 2.28654 0.00038 0.00065 0.00244 0.00309 2.28962 R9 2.28654 0.00038 0.00064 0.00244 0.00308 2.28962 A1 2.25227 -0.00007 -0.00046 -0.00179 -0.00219 2.25008 A2 1.90389 -0.00004 -0.00013 -0.00089 -0.00113 1.90276 A3 2.12702 0.00011 0.00058 0.00268 0.00332 2.13034 A4 2.25227 -0.00007 -0.00046 -0.00176 -0.00227 2.25000 A5 1.90390 -0.00004 -0.00013 -0.00094 -0.00099 1.90291 A6 2.12702 0.00011 0.00058 0.00271 0.00325 2.13026 A7 1.88790 0.00021 0.00048 0.00323 0.00371 1.89161 A8 1.86453 -0.00006 -0.00011 -0.00058 -0.00127 1.86327 A9 2.28136 -0.00043 -0.00061 -0.00308 -0.00451 2.27685 A10 2.13727 0.00050 0.00071 0.00417 0.00405 2.14131 A11 1.86454 -0.00006 -0.00011 -0.00067 -0.00098 1.86356 A12 2.28138 -0.00044 -0.00061 -0.00330 -0.00384 2.27754 A13 2.13727 0.00050 0.00072 0.00397 0.00476 2.14202 D1 0.00008 -0.00003 0.00003 -0.00087 -0.00083 -0.00075 D2 -3.14075 -0.00009 0.00015 -0.00676 -0.00660 3.13584 D3 -3.14073 -0.00010 0.00019 -0.00559 -0.00538 3.13708 D4 0.00163 -0.00016 0.00031 -0.01148 -0.01115 -0.00951 D5 0.00062 0.00003 0.00007 -0.01286 -0.01277 -0.01215 D6 -3.14070 0.00003 0.00015 -0.00120 -0.00104 3.14144 D7 -3.14025 -0.00004 0.00021 -0.01718 -0.01695 3.12599 D8 0.00162 -0.00003 0.00029 -0.00552 -0.00522 -0.00360 D9 -0.00332 0.00024 -0.00058 0.03178 0.03116 0.02785 D10 -3.13670 -0.00023 0.00087 -0.04178 -0.04078 3.10570 D11 3.13898 0.00018 -0.00047 0.02640 0.02587 -3.11834 D12 0.00559 -0.00029 0.00098 -0.04716 -0.04608 -0.04049 D13 0.00364 -0.00021 0.00061 -0.03922 -0.03866 -0.03502 D14 3.13786 0.00021 -0.00068 0.02681 0.02633 -3.11899 D15 -0.00271 0.00012 -0.00044 0.03268 0.03232 0.02961 D16 3.13864 0.00011 -0.00051 0.02221 0.02171 -3.12283 Item Value Threshold Converged? Maximum Force 0.000612 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.040092 0.001800 NO RMS Displacement 0.008639 0.001200 NO Predicted change in Energy=-4.058495D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.845452 2.385383 -0.000507 2 6 0 0.777283 3.184802 -0.002609 3 1 0 2.889868 2.650996 0.005453 4 1 0 0.737691 4.261744 0.001847 5 8 0 -0.038837 0.981388 0.010353 6 6 0 -0.464778 2.341964 -0.019826 7 8 0 -1.632883 2.662680 0.006348 8 6 0 1.386826 0.956130 -0.002680 9 8 0 2.023779 -0.074550 -0.001960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334189 0.000000 3 H 1.077678 2.178998 0.000000 4 H 2.178961 1.077679 2.688194 0.000000 5 O 2.349865 2.349734 3.371191 3.371023 0.000000 6 C 2.310719 1.501128 3.368945 2.265382 1.426009 7 O 3.489378 2.466088 4.522767 2.859484 2.316839 8 C 1.501036 2.310524 2.265342 3.368750 1.425946 9 O 2.466389 3.489574 2.859854 4.522995 2.317227 6 7 8 9 6 C 0.000000 7 O 1.211617 0.000000 8 C 2.312848 3.468579 0.000000 9 O 3.468829 4.567677 1.211615 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667041 1.263548 0.002908 2 6 0 -0.667146 1.263421 0.000565 3 1 0 1.343982 2.102046 0.010798 4 1 0 -1.344209 2.101836 0.006706 5 8 0 -0.000082 -0.989623 0.008789 6 6 0 -1.156402 -0.155592 -0.019800 7 8 0 -2.283732 -0.598894 0.005215 8 6 0 1.156379 -0.155477 -0.002237 9 8 0 2.283939 -0.598894 -0.002269 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7592713 2.3695763 1.7545875 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.0463760997 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3586944. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -377.185156422 A.U. after 13 cycles Convg = 0.6261D-08 -V/T = 2.0082 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000339274 -0.000723693 -0.000230899 2 6 -0.000553407 -0.000465231 -0.002968723 3 1 -0.000196922 -0.000369958 0.000221015 4 1 -0.000306046 -0.000288762 -0.000122016 5 8 -0.000735116 -0.001111734 -0.003344156 6 6 -0.001065266 0.002408404 0.008726379 7 8 0.002194521 -0.000973652 -0.003125247 8 6 0.002658500 -0.000428701 0.001070578 9 8 -0.001656989 0.001953326 -0.000226931 ------------------------------------------------------------------- Cartesian Forces: Max 0.008726379 RMS 0.002252821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002532844 RMS 0.001044390 Search for a local minimum. Step number 5 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 DE= 2.19D-04 DEPred=-4.06D-05 R=-5.40D+00 Trust test=-5.40D+00 RLast= 1.00D-01 DXMaxT set to 2.52D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.86627. Iteration 1 RMS(Cart)= 0.00746775 RMS(Int)= 0.00014703 Iteration 2 RMS(Cart)= 0.00013865 RMS(Int)= 0.00002599 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52125 0.00006 0.00006 0.00000 0.00006 2.52131 R2 2.03652 -0.00028 -0.00067 0.00000 -0.00067 2.03585 R3 2.83655 -0.00116 -0.00643 0.00000 -0.00641 2.83013 R4 2.03652 -0.00028 -0.00067 0.00000 -0.00067 2.03585 R5 2.83672 -0.00117 -0.00656 0.00000 -0.00658 2.83015 R6 2.69477 0.00045 0.00349 0.00000 0.00348 2.69825 R7 2.69465 0.00041 0.00361 0.00000 0.00361 2.69826 R8 2.28962 -0.00244 -0.00267 0.00000 -0.00267 2.28695 R9 2.28962 -0.00253 -0.00267 0.00000 -0.00267 2.28695 A1 2.25008 0.00026 0.00190 0.00000 0.00190 2.25197 A2 1.90276 0.00012 0.00098 0.00000 0.00099 1.90376 A3 2.13034 -0.00037 -0.00288 0.00000 -0.00288 2.12746 A4 2.25000 0.00028 0.00197 0.00000 0.00197 2.25197 A5 1.90291 0.00008 0.00086 0.00000 0.00085 1.90376 A6 2.13026 -0.00036 -0.00281 0.00000 -0.00281 2.12746 A7 1.89161 -0.00057 -0.00321 0.00000 -0.00321 1.88840 A8 1.86327 0.00024 0.00110 0.00000 0.00116 1.86443 A9 2.27685 0.00045 0.00391 0.00000 0.00400 2.28085 A10 2.14131 -0.00048 -0.00350 0.00000 -0.00341 2.13790 A11 1.86356 0.00021 0.00085 0.00000 0.00087 1.86443 A12 2.27754 0.00034 0.00332 0.00000 0.00332 2.28086 A13 2.14202 -0.00054 -0.00412 0.00000 -0.00413 2.13789 D1 -0.00075 0.00018 0.00072 0.00000 0.00072 -0.00003 D2 3.13584 0.00051 0.00572 0.00000 0.00572 3.14155 D3 3.13708 0.00064 0.00466 0.00000 0.00466 -3.14145 D4 -0.00951 0.00097 0.00966 0.00000 0.00965 0.00014 D5 -0.01215 0.00019 0.01106 0.00000 0.01106 -0.00109 D6 3.14144 -0.00066 0.00090 0.00000 0.00090 -3.14084 D7 3.12599 0.00061 0.01468 0.00000 0.01468 3.14067 D8 -0.00360 -0.00024 0.00452 0.00000 0.00452 0.00092 D9 0.02785 -0.00180 -0.02700 0.00000 -0.02699 0.00085 D10 3.10570 0.00187 0.03533 0.00000 0.03532 3.14102 D11 -3.11834 -0.00149 -0.02241 0.00000 -0.02240 -3.14074 D12 -0.04049 0.00218 0.03992 0.00000 0.03991 -0.00058 D13 -0.03502 0.00190 0.03349 0.00000 0.03350 -0.00152 D14 -3.11899 -0.00146 -0.02281 0.00000 -0.02284 3.14135 D15 0.02961 -0.00135 -0.02800 0.00000 -0.02801 0.00160 D16 -3.12283 -0.00057 -0.01881 0.00000 -0.01881 3.14154 Item Value Threshold Converged? Maximum Force 0.002533 0.000450 NO RMS Force 0.001044 0.000300 NO Maximum Displacement 0.034740 0.001800 NO RMS Displacement 0.007483 0.001200 NO Predicted change in Energy=-5.256945D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.844954 2.384692 0.000104 2 6 0 0.776809 3.184197 -0.000473 3 1 0 2.889560 2.648179 0.000814 4 1 0 0.735194 4.260718 -0.000322 5 8 0 -0.038991 0.981006 -0.000222 6 6 0 -0.463216 2.344383 -0.001442 7 8 0 -1.631032 2.661865 -0.001639 8 6 0 1.388686 0.958245 -0.000640 9 8 0 2.022436 -0.072748 0.000238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334219 0.000000 3 H 1.077325 2.179687 0.000000 4 H 2.179688 1.077325 2.691018 0.000000 5 O 2.349379 2.349378 3.369848 3.369847 0.000000 6 C 2.308522 1.497648 3.366513 2.260205 1.427853 7 O 3.487019 2.463844 4.520613 2.855758 2.315142 8 C 1.497642 2.308518 2.260200 3.366508 1.427859 9 O 2.463841 3.487016 2.855757 4.520611 2.315142 6 7 8 9 6 C 0.000000 7 O 1.210202 0.000000 8 C 2.313206 3.467134 0.000000 9 O 3.467130 4.563545 1.210201 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667112 1.262171 0.000119 2 6 0 -0.667107 1.262173 0.000080 3 1 0 1.345512 2.099071 0.000382 4 1 0 -1.345506 2.099074 0.000331 5 8 0 -0.000002 -0.990503 0.000527 6 6 0 -1.156603 -0.153223 -0.000400 7 8 0 -2.281774 -0.598843 -0.000052 8 6 0 1.156603 -0.153220 -0.000531 9 8 0 2.281771 -0.598848 -0.000014 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7684384 2.3727819 1.7568802 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.2059975955 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 3.22D+02 ExpMxC= 3.22D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3586944. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 135 IAlg= 4 N= 67 NDim= 67 NE2= 460719 trying DSYEV. SCF Done: E(RB3LYP) = -377.185381115 A.U. after 13 cycles Convg = 0.7071D-08 -V/T = 2.0081 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000275678 0.000247990 -0.000088052 2 6 0.000158220 0.000333388 -0.000056477 3 1 -0.000002132 0.000030894 0.000002297 4 1 0.000030337 0.000006584 0.000004283 5 8 0.000180653 0.000240285 -0.000153394 6 6 -0.000501286 -0.000652711 0.000183112 7 8 0.000096278 0.000287790 -0.000058761 8 6 -0.000487499 -0.000667680 0.000248258 9 8 0.000249750 0.000173460 -0.000081265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667680 RMS 0.000275615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000365139 RMS 0.000145124 Search for a local minimum. Step number 6 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 5 4 6 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00466 0.00618 0.01398 0.01647 0.02139 Eigenvalues --- 0.05931 0.15839 0.16000 0.20115 0.22694 Eigenvalues --- 0.23939 0.25000 0.28202 0.28497 0.31330 Eigenvalues --- 0.31612 0.34714 0.34892 0.56685 0.92213 Eigenvalues --- 0.97755 RFO step: Lambda=-6.59454600D-06 EMin= 4.66493441D-03 Quartic linear search produced a step of 0.00008. Iteration 1 RMS(Cart)= 0.00192528 RMS(Int)= 0.00001447 Iteration 2 RMS(Cart)= 0.00000888 RMS(Int)= 0.00001118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52131 0.00005 0.00000 0.00001 0.00001 2.52132 R2 2.03585 0.00001 0.00000 0.00002 0.00002 2.03586 R3 2.83013 0.00037 0.00000 0.00169 0.00170 2.83183 R4 2.03585 0.00001 0.00000 0.00002 0.00002 2.03586 R5 2.83015 0.00036 0.00000 0.00169 0.00168 2.83183 R6 2.69825 0.00000 0.00000 -0.00053 -0.00054 2.69772 R7 2.69826 0.00000 0.00000 -0.00054 -0.00053 2.69773 R8 2.28695 -0.00002 0.00000 0.00009 0.00009 2.28704 R9 2.28695 -0.00002 0.00000 0.00009 0.00009 2.28704 A1 2.25197 -0.00002 0.00000 -0.00029 -0.00029 2.25168 A2 1.90376 -0.00002 0.00000 -0.00021 -0.00021 1.90355 A3 2.12746 0.00004 0.00000 0.00050 0.00050 2.12796 A4 2.25197 -0.00002 0.00000 -0.00029 -0.00029 2.25169 A5 1.90376 -0.00002 0.00000 -0.00021 -0.00022 1.90354 A6 2.12746 0.00004 0.00000 0.00050 0.00050 2.12796 A7 1.88840 0.00011 0.00000 0.00053 0.00053 1.88893 A8 1.86443 -0.00003 0.00000 -0.00005 -0.00005 1.86438 A9 2.28085 -0.00033 0.00000 -0.00164 -0.00164 2.27921 A10 2.13790 0.00036 0.00000 0.00169 0.00169 2.13959 A11 1.86443 -0.00003 0.00000 -0.00004 -0.00007 1.86436 A12 2.28086 -0.00033 0.00000 -0.00163 -0.00167 2.27918 A13 2.13789 0.00036 0.00000 0.00170 0.00166 2.13956 D1 -0.00003 0.00000 0.00000 -0.00018 -0.00018 -0.00021 D2 3.14155 -0.00001 0.00000 -0.00129 -0.00129 3.14027 D3 -3.14145 0.00000 0.00000 -0.00191 -0.00191 3.13983 D4 0.00014 -0.00001 0.00000 -0.00302 -0.00302 -0.00288 D5 -0.00109 0.00005 0.00000 0.00701 0.00701 0.00593 D6 -3.14084 -0.00006 0.00000 -0.00861 -0.00860 3.13375 D7 3.14067 0.00005 0.00000 0.00543 0.00543 -3.13709 D8 0.00092 -0.00006 0.00000 -0.01019 -0.01018 -0.00926 D9 0.00085 -0.00004 0.00000 -0.00204 -0.00204 -0.00118 D10 3.14102 0.00005 0.00000 -0.00218 -0.00218 3.13883 D11 -3.14074 -0.00004 0.00000 -0.00305 -0.00305 3.13939 D12 -0.00058 0.00004 0.00000 -0.00320 -0.00320 -0.00378 D13 -0.00152 0.00007 0.00000 0.00643 0.00644 0.00491 D14 3.14135 -0.00001 0.00000 0.00657 0.00657 -3.13526 D15 0.00160 -0.00008 0.00000 -0.00815 -0.00816 -0.00655 D16 3.14154 0.00002 0.00000 0.00589 0.00591 -3.13573 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.008714 0.001800 NO RMS Displacement 0.001925 0.001200 NO Predicted change in Energy=-3.298258D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.844998 2.384749 0.000490 2 6 0 0.776852 3.184261 -0.000470 3 1 0 2.889538 2.648536 0.000428 4 1 0 0.735549 4.260801 -0.001332 5 8 0 -0.039219 0.980691 -0.003114 6 6 0 -0.463729 2.343682 -0.001769 7 8 0 -1.631137 2.662834 -0.000340 8 6 0 1.388152 0.957549 0.003971 9 8 0 2.023397 -0.072566 -0.001446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334225 0.000000 3 H 1.077333 2.179552 0.000000 4 H 2.179554 1.077333 2.690552 0.000000 5 O 2.349823 2.349829 3.370362 3.370370 0.000000 6 C 2.309094 1.498538 3.367097 2.261331 1.427570 7 O 3.487241 2.463797 4.520698 2.855644 2.315992 8 C 1.498540 2.309102 2.261330 3.367105 1.427576 9 O 2.463783 3.487234 2.855626 4.520689 2.315975 6 7 8 9 6 C 0.000000 7 O 1.210248 0.000000 8 C 2.313193 3.467582 0.000000 9 O 3.467572 4.564870 1.210249 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667115 1.262256 -0.000023 2 6 0 -0.667110 1.262263 -0.000665 3 1 0 1.345281 2.099357 -0.000836 4 1 0 -1.345271 2.099367 -0.001954 5 8 0 0.000003 -0.990881 -0.001880 6 6 0 -1.156593 -0.154078 -0.000849 7 8 0 -2.282439 -0.598115 0.001161 8 6 0 1.156594 -0.154081 0.004339 9 8 0 2.282430 -0.598115 -0.001034 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7685853 2.3717202 1.7563120 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.1709731197 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3586944. SCF Done: E(RB3LYP) = -377.185373211 A.U. after 10 cycles Convg = 0.5306D-08 -V/T = 2.0081 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020924 0.000036456 0.000672107 2 6 0.000038129 -0.000013258 -0.000145050 3 1 0.000003535 -0.000048729 0.000042003 4 1 -0.000047440 -0.000010442 -0.000059508 5 8 -0.000016022 -0.000015802 0.000567187 6 6 -0.000150425 0.000086820 0.000331492 7 8 0.000165777 -0.000056115 -0.000162225 8 6 0.000123999 -0.000117661 -0.001931493 9 8 -0.000096630 0.000138730 0.000685486 ------------------------------------------------------------------- Cartesian Forces: Max 0.001931493 RMS 0.000441537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000484844 RMS 0.000178929 Search for a local minimum. Step number 7 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 4 6 7 DE= 7.90D-06 DEPred=-3.30D-06 R=-2.40D+00 Trust test=-2.40D+00 RLast= 2.24D-02 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 1 1 0 Eigenvalues --- 0.00488 0.01120 0.01644 0.02101 0.03874 Eigenvalues --- 0.05889 0.09588 0.16000 0.16756 0.22694 Eigenvalues --- 0.23301 0.24999 0.27922 0.28497 0.30210 Eigenvalues --- 0.31330 0.34714 0.34792 0.56869 0.92214 Eigenvalues --- 0.92813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-5.22028161D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.22735 0.77265 Iteration 1 RMS(Cart)= 0.00218098 RMS(Int)= 0.00001558 Iteration 2 RMS(Cart)= 0.00001098 RMS(Int)= 0.00001061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001061 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52132 0.00000 -0.00001 0.00016 0.00015 2.52147 R2 2.03586 -0.00001 -0.00001 0.00016 0.00015 2.03601 R3 2.83183 -0.00002 -0.00131 0.00404 0.00273 2.83456 R4 2.03586 -0.00001 -0.00001 0.00016 0.00015 2.03601 R5 2.83183 -0.00002 -0.00130 0.00402 0.00272 2.83455 R6 2.69772 0.00000 0.00041 -0.00195 -0.00154 2.69618 R7 2.69773 0.00000 0.00041 -0.00196 -0.00154 2.69619 R8 2.28704 -0.00017 -0.00007 0.00073 0.00066 2.28770 R9 2.28704 -0.00017 -0.00007 0.00073 0.00066 2.28770 A1 2.25168 0.00005 0.00022 -0.00072 -0.00050 2.25119 A2 1.90355 0.00000 0.00016 -0.00056 -0.00039 1.90315 A3 2.12796 -0.00005 -0.00039 0.00128 0.00089 2.12885 A4 2.25169 0.00005 0.00022 -0.00073 -0.00051 2.25118 A5 1.90354 0.00000 0.00017 -0.00054 -0.00038 1.90316 A6 2.12796 -0.00005 -0.00039 0.00127 0.00088 2.12884 A7 1.88893 -0.00001 -0.00041 0.00190 0.00149 1.89042 A8 1.86438 0.00001 0.00004 -0.00039 -0.00035 1.86402 A9 2.27921 0.00001 0.00126 -0.00305 -0.00179 2.27742 A10 2.13959 -0.00002 -0.00131 0.00345 0.00214 2.14174 A11 1.86436 0.00001 0.00006 -0.00039 -0.00034 1.86402 A12 2.27918 0.00001 0.00129 -0.00303 -0.00176 2.27743 A13 2.13956 -0.00001 -0.00128 0.00348 0.00218 2.14173 D1 -0.00021 0.00005 0.00014 0.00025 0.00038 0.00017 D2 3.14027 0.00018 0.00099 0.00091 0.00190 -3.14102 D3 3.13983 0.00017 0.00147 0.00062 0.00209 -3.14127 D4 -0.00288 0.00029 0.00233 0.00128 0.00361 0.00073 D5 0.00593 -0.00041 -0.00542 -0.00158 -0.00700 -0.00107 D6 3.13375 0.00038 0.00664 0.00400 0.01062 -3.13882 D7 -3.13709 -0.00030 -0.00420 -0.00124 -0.00543 3.14067 D8 -0.00926 0.00048 0.00787 0.00434 0.01219 0.00292 D9 -0.00118 -0.00007 0.00158 -0.00054 0.00104 -0.00014 D10 3.13883 -0.00002 0.00169 0.00176 0.00345 -3.14091 D11 3.13939 0.00004 0.00236 0.00007 0.00243 -3.14136 D12 -0.00378 0.00009 0.00247 0.00237 0.00484 0.00106 D13 0.00491 -0.00019 -0.00498 -0.00046 -0.00545 -0.00054 D14 -3.13526 -0.00023 -0.00508 -0.00253 -0.00762 3.14031 D15 -0.00655 0.00035 0.00630 0.00120 0.00751 0.00095 D16 -3.13573 -0.00036 -0.00457 -0.00377 -0.00838 3.13907 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000179 0.000300 YES Maximum Displacement 0.009955 0.001800 NO RMS Displacement 0.002181 0.001200 NO Predicted change in Energy=-1.225109D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.845215 2.384973 -0.000133 2 6 0 0.776999 3.184525 -0.000434 3 1 0 2.889698 2.649308 0.000641 4 1 0 0.736230 4.261165 -0.000108 5 8 0 -0.039176 0.980758 -0.000852 6 6 0 -0.464450 2.342660 -0.000778 7 8 0 -1.631745 2.663548 -0.001738 8 6 0 1.387380 0.956567 -0.001297 9 8 0 2.024249 -0.072968 0.001116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334304 0.000000 3 H 1.077413 2.179440 0.000000 4 H 2.179437 1.077412 2.689891 0.000000 5 O 2.350054 2.350049 3.370811 3.370805 0.000000 6 C 2.310053 1.499977 3.368137 2.263249 1.426757 7 O 3.488102 2.464440 4.521466 2.856517 2.316907 8 C 1.499986 2.310056 2.263258 3.368140 1.426761 9 O 2.464453 3.488107 2.856534 4.521471 2.316908 6 7 8 9 6 C 0.000000 7 O 1.210598 0.000000 8 C 2.313121 3.468269 0.000000 9 O 3.468268 4.566707 1.210599 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667148 1.262691 -0.000159 2 6 0 -0.667157 1.262682 0.000164 3 1 0 1.344938 2.100198 0.000128 4 1 0 -1.344953 2.100184 0.000638 5 8 0 0.000002 -0.990677 -0.000109 6 6 0 -1.156558 -0.155210 0.000337 7 8 0 -2.283351 -0.597796 -0.000006 8 6 0 1.156562 -0.155206 -0.001265 9 8 0 2.283355 -0.597793 0.000711 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7665799 2.3702577 1.7553712 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.1137294426 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3586944. SCF Done: E(RB3LYP) = -377.185377201 A.U. after 10 cycles Convg = 0.3771D-08 -V/T = 2.0081 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000421524 -0.000305309 -0.000168758 2 6 -0.000170088 -0.000488474 0.000057493 3 1 -0.000036620 -0.000176998 -0.000016137 4 1 -0.000159616 -0.000084858 0.000017327 5 8 -0.000459841 -0.000615981 -0.000108224 6 6 0.000003582 0.001347273 -0.000160257 7 8 0.000717608 -0.000586038 0.000058832 8 6 0.001291862 0.000383772 0.000521421 9 8 -0.000765363 0.000526612 -0.000201697 ------------------------------------------------------------------- Cartesian Forces: Max 0.001347273 RMS 0.000506743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000850891 RMS 0.000300919 Search for a local minimum. Step number 8 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 4 6 7 8 DE= -3.99D-06 DEPred=-1.23D-05 R= 3.26D-01 Trust test= 3.26D-01 RLast= 2.57D-02 DXMaxT set to 1.26D-01 ITU= 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00488 0.01139 0.01643 0.02105 0.05700 Eigenvalues --- 0.06079 0.16000 0.16439 0.17596 0.21631 Eigenvalues --- 0.22694 0.25000 0.28299 0.28498 0.30753 Eigenvalues --- 0.31330 0.34714 0.34768 0.55922 0.91731 Eigenvalues --- 0.92215 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-6.08124810D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.29692 0.15305 0.55003 Iteration 1 RMS(Cart)= 0.00099631 RMS(Int)= 0.00000217 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52147 -0.00013 -0.00011 -0.00007 -0.00018 2.52129 R2 2.03601 -0.00008 -0.00011 -0.00007 -0.00018 2.03583 R3 2.83456 -0.00064 -0.00286 0.00000 -0.00285 2.83171 R4 2.03601 -0.00008 -0.00011 -0.00007 -0.00018 2.03583 R5 2.83455 -0.00064 -0.00284 0.00000 -0.00283 2.83171 R6 2.69618 0.00016 0.00137 0.00031 0.00168 2.69786 R7 2.69619 0.00016 0.00138 0.00031 0.00169 2.69787 R8 2.28770 -0.00085 -0.00051 -0.00035 -0.00086 2.28683 R9 2.28770 -0.00085 -0.00052 -0.00035 -0.00087 2.28683 A1 2.25119 0.00014 0.00051 0.00023 0.00074 2.25193 A2 1.90315 0.00005 0.00039 0.00001 0.00040 1.90356 A3 2.12885 -0.00019 -0.00090 -0.00024 -0.00114 2.12770 A4 2.25118 0.00014 0.00051 0.00023 0.00075 2.25193 A5 1.90316 0.00005 0.00039 0.00001 0.00040 1.90356 A6 2.12884 -0.00019 -0.00090 -0.00024 -0.00114 2.12770 A7 1.89042 -0.00035 -0.00134 -0.00032 -0.00166 1.88876 A8 1.86402 0.00012 0.00028 0.00015 0.00043 1.86445 A9 2.27742 0.00037 0.00216 -0.00038 0.00178 2.27921 A10 2.14174 -0.00049 -0.00244 0.00023 -0.00221 2.13953 A11 1.86402 0.00012 0.00028 0.00015 0.00043 1.86445 A12 2.27743 0.00037 0.00215 -0.00038 0.00178 2.27921 A13 2.14173 -0.00049 -0.00244 0.00023 -0.00221 2.13952 D1 0.00017 -0.00002 -0.00017 0.00000 -0.00016 0.00000 D2 -3.14102 -0.00006 -0.00063 0.00001 -0.00062 3.14155 D3 -3.14127 -0.00004 -0.00042 0.00015 -0.00027 -3.14154 D4 0.00073 -0.00008 -0.00088 0.00016 -0.00072 0.00001 D5 -0.00107 0.00010 0.00106 -0.00014 0.00092 -0.00015 D6 -3.13882 -0.00011 -0.00274 -0.00016 -0.00290 3.14147 D7 3.14067 0.00008 0.00083 -0.00001 0.00082 3.14149 D8 0.00292 -0.00013 -0.00297 -0.00003 -0.00300 -0.00008 D9 -0.00014 0.00004 0.00039 -0.00011 0.00028 0.00013 D10 -3.14091 0.00000 -0.00122 0.00072 -0.00050 -3.14141 D11 -3.14136 0.00000 -0.00003 -0.00011 -0.00014 -3.14150 D12 0.00106 -0.00004 -0.00164 0.00073 -0.00091 0.00015 D13 -0.00054 0.00003 0.00029 0.00002 0.00031 -0.00022 D14 3.14031 0.00007 0.00174 -0.00073 0.00101 3.14132 D15 0.00095 -0.00008 -0.00079 0.00007 -0.00073 0.00023 D16 3.13907 0.00012 0.00264 0.00008 0.00273 -3.14139 Item Value Threshold Converged? Maximum Force 0.000851 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.002222 0.001800 NO RMS Displacement 0.000997 0.001200 YES Predicted change in Energy=-6.171819D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.845000 2.384763 0.000139 2 6 0 0.776861 3.184260 -0.000395 3 1 0 2.889586 2.648295 0.000638 4 1 0 0.735296 4.260774 -0.000442 5 8 0 -0.039274 0.980628 -0.000651 6 6 0 -0.463683 2.343734 -0.001032 7 8 0 -1.630979 2.662886 -0.001792 8 6 0 1.388193 0.957611 -0.000121 9 8 0 2.023401 -0.072414 0.000074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334210 0.000000 3 H 1.077316 2.179648 0.000000 4 H 2.179647 1.077316 2.690921 0.000000 5 O 2.349911 2.349909 3.370362 3.370359 0.000000 6 C 2.309047 1.498478 3.367072 2.261105 1.427649 7 O 3.487088 2.463641 4.520589 2.855260 2.315927 8 C 1.498477 2.309046 2.261105 3.367070 1.427653 9 O 2.463644 3.487089 2.855264 4.520590 2.315929 6 7 8 9 6 C 0.000000 7 O 1.210140 0.000000 8 C 2.313176 3.467473 0.000000 9 O 3.467471 4.564686 1.210141 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667105 1.262228 0.000022 2 6 0 -0.667105 1.262226 0.000030 3 1 0 1.345460 2.099154 -0.000013 4 1 0 -1.345461 2.099152 -0.000001 5 8 0 -0.000001 -0.991003 0.000200 6 6 0 -1.156587 -0.154051 0.000029 7 8 0 -2.282343 -0.598025 -0.000137 8 6 0 1.156589 -0.154048 0.000001 9 8 0 2.282343 -0.598026 -0.000123 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7689277 2.3718679 1.7564119 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.1776198347 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3586944. DSYEVD returned Info= 135 IAlg= 4 N= 67 NDim= 67 NE2= 460719 trying DSYEV. DSYEVD returned Info= 135 IAlg= 4 N= 67 NDim= 67 NE2= 460719 trying DSYEV. SCF Done: E(RB3LYP) = -377.185383158 A.U. after 8 cycles Convg = 0.9537D-08 -V/T = 2.0081 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011657 0.000034587 -0.000003855 2 6 0.000036899 -0.000001132 -0.000000102 3 1 0.000010003 -0.000021356 -0.000000318 4 1 -0.000023376 0.000003679 0.000000244 5 8 0.000032256 0.000041617 -0.000010030 6 6 -0.000029971 -0.000018909 -0.000001805 7 8 -0.000004267 -0.000000196 0.000005215 8 6 -0.000010391 -0.000035777 0.000009967 9 8 0.000000505 -0.000002512 0.000000683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041617 RMS 0.000018756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030140 RMS 0.000011787 Search for a local minimum. Step number 9 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 4 6 7 8 9 DE= -5.96D-06 DEPred=-6.17D-06 R= 9.65D-01 SS= 1.41D+00 RLast= 8.77D-03 DXNew= 2.1213D-01 2.6313D-02 Trust test= 9.65D-01 RLast= 8.77D-03 DXMaxT set to 1.26D-01 ITU= 1 0 -1 0 -1 1 1 1 0 Eigenvalues --- 0.00494 0.01140 0.01645 0.02106 0.05791 Eigenvalues --- 0.06127 0.15789 0.16000 0.18724 0.22694 Eigenvalues --- 0.23528 0.25000 0.28114 0.28497 0.30767 Eigenvalues --- 0.31330 0.34714 0.34775 0.56646 0.91130 Eigenvalues --- 0.92215 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-1.24201497D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90647 0.03240 0.01990 0.04123 Iteration 1 RMS(Cart)= 0.00022757 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.52129 0.00001 0.00001 0.00001 0.00001 2.52130 R2 2.03583 0.00000 0.00001 0.00000 0.00001 2.03584 R3 2.83171 0.00002 0.00003 0.00004 0.00007 2.83178 R4 2.03583 0.00000 0.00001 0.00000 0.00001 2.03584 R5 2.83171 0.00002 0.00003 0.00004 0.00007 2.83178 R6 2.69786 -0.00002 -0.00004 -0.00005 -0.00009 2.69777 R7 2.69787 -0.00002 -0.00004 -0.00005 -0.00010 2.69778 R8 2.28683 0.00000 0.00004 -0.00003 0.00000 2.28684 R9 2.28683 0.00000 0.00004 -0.00004 0.00000 2.28684 A1 2.25193 0.00002 -0.00003 0.00016 0.00014 2.25206 A2 1.90356 0.00000 0.00000 0.00000 -0.00001 1.90355 A3 2.12770 -0.00002 0.00003 -0.00016 -0.00013 2.12757 A4 2.25193 0.00002 -0.00003 0.00016 0.00014 2.25206 A5 1.90356 0.00000 -0.00001 0.00000 -0.00001 1.90355 A6 2.12770 -0.00002 0.00003 -0.00016 -0.00013 2.12757 A7 1.88876 0.00003 0.00004 0.00007 0.00011 1.88887 A8 1.86445 -0.00001 -0.00002 -0.00003 -0.00005 1.86440 A9 2.27921 0.00001 0.00001 0.00002 0.00003 2.27923 A10 2.13953 0.00001 0.00001 0.00001 0.00002 2.13955 A11 1.86445 -0.00001 -0.00002 -0.00003 -0.00005 1.86440 A12 2.27921 0.00001 0.00001 0.00002 0.00003 2.27924 A13 2.13952 0.00001 0.00001 0.00002 0.00002 2.13954 D1 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 D2 3.14155 0.00000 -0.00001 0.00013 0.00012 -3.14151 D3 -3.14154 0.00000 -0.00002 -0.00011 -0.00013 3.14151 D4 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00000 D5 -0.00015 0.00000 0.00005 0.00028 0.00033 0.00018 D6 3.14147 0.00000 -0.00002 0.00042 0.00040 -3.14131 D7 3.14149 0.00000 0.00003 0.00018 0.00021 -3.14149 D8 -0.00008 0.00000 -0.00004 0.00033 0.00028 0.00021 D9 0.00013 0.00000 -0.00001 -0.00031 -0.00032 -0.00018 D10 -3.14141 0.00000 -0.00007 -0.00040 -0.00048 3.14130 D11 -3.14150 0.00000 -0.00001 -0.00019 -0.00020 3.14148 D12 0.00015 0.00000 -0.00008 -0.00028 -0.00036 -0.00021 D13 -0.00022 0.00000 0.00004 0.00048 0.00052 0.00029 D14 3.14132 0.00000 0.00010 0.00056 0.00066 -3.14120 D15 0.00023 0.00000 -0.00005 -0.00047 -0.00052 -0.00029 D16 -3.14139 0.00000 0.00001 -0.00060 -0.00059 3.14121 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000921 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-1.949769D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3342 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0773 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4985 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0773 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4985 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4276 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4277 -DE/DX = 0.0 ! ! R8 R(6,7) 1.2101 -DE/DX = 0.0 ! ! R9 R(8,9) 1.2101 -DE/DX = 0.0 ! ! A1 A(2,1,3) 129.0259 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.0657 -DE/DX = 0.0 ! ! A3 A(3,1,8) 121.9083 -DE/DX = 0.0 ! ! A4 A(1,2,4) 129.0259 -DE/DX = 0.0 ! ! A5 A(1,2,6) 109.0658 -DE/DX = 0.0 ! ! A6 A(4,2,6) 121.9083 -DE/DX = 0.0 ! ! A7 A(6,5,8) 108.218 -DE/DX = 0.0 ! ! A8 A(2,6,5) 106.8253 -DE/DX = 0.0 ! ! A9 A(2,6,7) 130.5889 -DE/DX = 0.0 ! ! A10 A(5,6,7) 122.5858 -DE/DX = 0.0 ! ! A11 A(1,8,5) 106.8252 -DE/DX = 0.0 ! ! A12 A(1,8,9) 130.5892 -DE/DX = 0.0 ! ! A13 A(5,8,9) 122.5856 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0002 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -180.0023 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) 180.0031 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,8,5) -0.0085 -DE/DX = 0.0 ! ! D6 D(2,1,8,9) -180.007 -DE/DX = 0.0 ! ! D7 D(3,1,8,5) -180.0059 -DE/DX = 0.0 ! ! D8 D(3,1,8,9) -0.0043 -DE/DX = 0.0 ! ! D9 D(1,2,6,5) 0.0075 -DE/DX = 0.0 ! ! D10 D(1,2,6,7) 180.0107 -DE/DX = 0.0 ! ! D11 D(4,2,6,5) 180.0052 -DE/DX = 0.0 ! ! D12 D(4,2,6,7) 0.0084 -DE/DX = 0.0 ! ! D13 D(8,5,6,2) -0.0127 -DE/DX = 0.0 ! ! D14 D(8,5,6,7) -180.0156 -DE/DX = 0.0 ! ! D15 D(6,5,8,1) 0.0131 -DE/DX = 0.0 ! ! D16 D(6,5,8,9) 180.0117 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.845000 2.384763 0.000139 2 6 0 0.776861 3.184260 -0.000395 3 1 0 2.889586 2.648295 0.000638 4 1 0 0.735296 4.260774 -0.000442 5 8 0 -0.039274 0.980628 -0.000651 6 6 0 -0.463683 2.343734 -0.001032 7 8 0 -1.630979 2.662886 -0.001792 8 6 0 1.388193 0.957611 -0.000121 9 8 0 2.023401 -0.072414 0.000074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334210 0.000000 3 H 1.077316 2.179648 0.000000 4 H 2.179647 1.077316 2.690921 0.000000 5 O 2.349911 2.349909 3.370362 3.370359 0.000000 6 C 2.309047 1.498478 3.367072 2.261105 1.427649 7 O 3.487088 2.463641 4.520589 2.855260 2.315927 8 C 1.498477 2.309046 2.261105 3.367070 1.427653 9 O 2.463644 3.487089 2.855264 4.520590 2.315929 6 7 8 9 6 C 0.000000 7 O 1.210140 0.000000 8 C 2.313176 3.467473 0.000000 9 O 3.467471 4.564686 1.210141 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667105 1.262228 0.000022 2 6 0 -0.667105 1.262226 0.000030 3 1 0 1.345460 2.099154 -0.000013 4 1 0 -1.345461 2.099152 -0.000001 5 8 0 -0.000001 -0.991003 0.000200 6 6 0 -1.156587 -0.154051 0.000029 7 8 0 -2.282343 -0.598025 -0.000137 8 6 0 1.156589 -0.154048 0.000001 9 8 0 2.282343 -0.598026 -0.000123 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7689277 2.3718679 1.7564119 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11634 -19.08012 -19.07961 -10.29853 -10.29753 Alpha occ. eigenvalues -- -10.19979 -10.19862 -1.14943 -1.10678 -1.06250 Alpha occ. eigenvalues -- -0.86581 -0.71290 -0.63589 -0.60975 -0.52958 Alpha occ. eigenvalues -- -0.50312 -0.48548 -0.46445 -0.44846 -0.42885 Alpha occ. eigenvalues -- -0.40419 -0.33924 -0.32699 -0.32202 -0.29416 Alpha virt. eigenvalues -- -0.11911 0.02062 0.05132 0.10213 0.13207 Alpha virt. eigenvalues -- 0.13637 0.18996 0.21672 0.31206 0.34328 Alpha virt. eigenvalues -- 0.38912 0.46988 0.62773 0.63329 0.70734 Alpha virt. eigenvalues -- 0.72243 0.72399 0.73336 0.75503 0.79684 Alpha virt. eigenvalues -- 0.80078 0.92252 0.96651 0.98503 1.07413 Alpha virt. eigenvalues -- 1.16642 1.29034 1.41411 1.48596 1.48833 Alpha virt. eigenvalues -- 1.52077 1.53447 1.56641 1.58090 1.63393 Alpha virt. eigenvalues -- 1.63592 1.73822 1.92936 2.11918 3.09011 Alpha virt. eigenvalues -- 3.32290 3.49244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.821425 0.183462 0.379873 -0.030455 -0.095532 -0.046862 2 C 0.183462 5.821426 -0.030455 0.379873 -0.095532 0.082243 3 H 0.379873 -0.030455 0.430427 -0.000891 0.001217 0.003830 4 H -0.030455 0.379873 -0.000891 0.430427 0.001217 -0.027184 5 O -0.095532 -0.095532 0.001217 0.001217 8.393475 0.188668 6 C -0.046862 0.082243 0.003830 -0.027184 0.188668 4.681261 7 O 0.004055 -0.076143 -0.000005 -0.001538 -0.040440 0.546765 8 C 0.082242 -0.046862 -0.027184 0.003830 0.188669 -0.084079 9 O -0.076142 0.004055 -0.001538 -0.000005 -0.040440 -0.000877 7 8 9 1 C 0.004055 0.082242 -0.076142 2 C -0.076143 -0.046862 0.004055 3 H -0.000005 -0.027184 -0.001538 4 H -0.001538 0.003830 -0.000005 5 O -0.040440 0.188669 -0.040440 6 C 0.546765 -0.084079 -0.000877 7 O 7.996426 -0.000877 -0.000001 8 C -0.000877 4.681266 0.546765 9 O -0.000001 0.546765 7.996424 Mulliken atomic charges: 1 1 C -0.222067 2 C -0.222067 3 H 0.244727 4 H 0.244727 5 O -0.501301 6 C 0.656234 7 O -0.428242 8 C 0.656231 9 O -0.428241 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022660 2 C 0.022660 5 O -0.501301 6 C 0.656234 7 O -0.428242 8 C 0.656231 9 O -0.428241 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 625.7524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 4.2112 Z= 0.0001 Tot= 4.2112 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.6085 YY= -36.3799 ZZ= -37.4506 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4621 YY= 3.7664 ZZ= 2.6957 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 4.2104 ZZZ= -0.0007 XYY= 0.0000 XXY= 11.6397 XXZ= 0.0029 XZZ= 0.0000 YZZ= -5.2996 YYZ= -0.0006 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -557.3689 YYYY= -198.2850 ZZZZ= -31.3591 XXXY= 0.0000 XXXZ= -0.0002 YYYX= 0.0000 YYYZ= -0.0003 ZZZX= 0.0002 ZZZY= -0.0002 XXYY= -109.0906 XXZZ= -80.8336 YYZZ= -44.0614 XXYZ= -0.0020 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 2.711776198347D+02 E-N=-1.425077441702D+03 KE= 3.741457670467D+02 1|1|UNPC-CHWS-139|FOpt|RB3LYP|3-21G|C4H2O3|HL1910|20-Mar-2013|0||# opt freq b3lyp/3-21g geom=connectivity||MA opt||0,1|C,1.8449995003,2.3847 626711,0.0001391556|C,0.7768612443,3.1842601076,-0.0003948085|H,2.8895 860625,2.6482952497,0.0006376816|H,0.7352960248,4.2607742837,-0.000442 2169|O,-0.0392740996,0.9806278157,-0.0006505866|C,-0.4636830852,2.3437 335834,-0.0010317185|O,-1.6309791477,2.6628856759,-0.0017917311|C,1.38 81930598,0.9576108806,-0.0001213715|O,2.0234009407,-0.0724138776,0.000 0738559||Version=EM64W-G09RevC.01|State=1-A|HF=-377.1853832|RMSD=9.537 e-009|RMSF=1.876e-005|Dipole=0.9928162,1.3264021,0.0005589|Quadrupole= -2.0737702,0.0695801,2.0041901,3.6482013,-0.0021373,0.0019083|PG=C01 [ X(C4H2O3)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY LOOKING IN THE WASTEBASKET FOR THE DIRECTIONS. Job cpu time: 0 days 0 hours 2 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 20 21:22:50 2013. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: E:\3rdyearcomplab\Module3\MA\MA\MAopt.chk ------ MA opt ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.8449995003,2.3847626711,0.0001391556 C,0,0.7768612443,3.1842601076,-0.0003948085 H,0,2.8895860625,2.6482952497,0.0006376816 H,0,0.7352960248,4.2607742837,-0.0004422169 O,0,-0.0392740996,0.9806278157,-0.0006505866 C,0,-0.4636830852,2.3437335834,-0.0010317185 O,0,-1.6309791477,2.6628856759,-0.0017917311 C,0,1.3881930598,0.9576108806,-0.0001213715 O,0,2.0234009407,-0.0724138776,0.0000738559 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3342 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0773 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4985 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0773 calculate D2E/DX2 analytically ! ! R5 R(2,6) 1.4985 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.4276 calculate D2E/DX2 analytically ! ! R7 R(5,8) 1.4277 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.2101 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.2101 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 129.0259 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 109.0657 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 121.9083 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 129.0259 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 109.0658 calculate D2E/DX2 analytically ! ! A6 A(4,2,6) 121.9083 calculate D2E/DX2 analytically ! ! A7 A(6,5,8) 108.218 calculate D2E/DX2 analytically ! ! A8 A(2,6,5) 106.8253 calculate D2E/DX2 analytically ! ! A9 A(2,6,7) 130.5889 calculate D2E/DX2 analytically ! ! A10 A(5,6,7) 122.5858 calculate D2E/DX2 analytically ! ! A11 A(1,8,5) 106.8252 calculate D2E/DX2 analytically ! ! A12 A(1,8,9) 130.5892 calculate D2E/DX2 analytically ! ! A13 A(5,8,9) 122.5856 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0002 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) 179.9977 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,4) -179.9969 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,6) 0.0006 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,5) -0.0085 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,9) 179.993 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,5) 179.9941 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,9) -0.0043 calculate D2E/DX2 analytically ! ! D9 D(1,2,6,5) 0.0075 calculate D2E/DX2 analytically ! ! D10 D(1,2,6,7) -179.9893 calculate D2E/DX2 analytically ! ! D11 D(4,2,6,5) -179.9948 calculate D2E/DX2 analytically ! ! D12 D(4,2,6,7) 0.0084 calculate D2E/DX2 analytically ! ! D13 D(8,5,6,2) -0.0127 calculate D2E/DX2 analytically ! ! D14 D(8,5,6,7) 179.9844 calculate D2E/DX2 analytically ! ! D15 D(6,5,8,1) 0.0131 calculate D2E/DX2 analytically ! ! D16 D(6,5,8,9) -179.9883 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.845000 2.384763 0.000139 2 6 0 0.776861 3.184260 -0.000395 3 1 0 2.889586 2.648295 0.000638 4 1 0 0.735296 4.260774 -0.000442 5 8 0 -0.039274 0.980628 -0.000651 6 6 0 -0.463683 2.343734 -0.001032 7 8 0 -1.630979 2.662886 -0.001792 8 6 0 1.388193 0.957611 -0.000121 9 8 0 2.023401 -0.072414 0.000074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334210 0.000000 3 H 1.077316 2.179648 0.000000 4 H 2.179647 1.077316 2.690921 0.000000 5 O 2.349911 2.349909 3.370362 3.370359 0.000000 6 C 2.309047 1.498478 3.367072 2.261105 1.427649 7 O 3.487088 2.463641 4.520589 2.855260 2.315927 8 C 1.498477 2.309046 2.261105 3.367070 1.427653 9 O 2.463644 3.487089 2.855264 4.520590 2.315929 6 7 8 9 6 C 0.000000 7 O 1.210140 0.000000 8 C 2.313176 3.467473 0.000000 9 O 3.467471 4.564686 1.210141 0.000000 Stoichiometry C4H2O3 Framework group C1[X(C4H2O3)] Deg. of freedom 21 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.667105 1.262228 0.000022 2 6 0 -0.667105 1.262226 0.000030 3 1 0 1.345460 2.099154 -0.000013 4 1 0 -1.345461 2.099152 -0.000001 5 8 0 -0.000001 -0.991003 0.000200 6 6 0 -1.156587 -0.154051 0.000029 7 8 0 -2.282343 -0.598025 -0.000137 8 6 0 1.156589 -0.154048 0.000001 9 8 0 2.282343 -0.598026 -0.000123 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7689277 2.3718679 1.7564119 Standard basis: 3-21G (6D, 7F) There are 67 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 67 basis functions, 111 primitive gaussians, 67 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 271.1776198347 Hartrees. NAtoms= 9 NActive= 9 NUniq= 9 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 67 RedAO= T NBF= 67 NBsUse= 67 1.00D-06 NBFU= 67 Initial guess read from the checkpoint file: E:\3rdyearcomplab\Module3\MA\MA\MAopt.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=3586944. SCF Done: E(RB3LYP) = -377.185383158 A.U. after 1 cycles Convg = 0.8355D-08 -V/T = 2.0081 Range of M.O.s used for correlation: 1 67 NBasis= 67 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 67 NOA= 25 NOB= 25 NVA= 42 NVB= 42 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=3398458. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=5. 27 vectors produced by pass 0 Test12= 3.50D-15 3.33D-09 XBig12= 1.38D+02 9.78D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 3.50D-15 3.33D-09 XBig12= 2.27D+01 1.35D+00. 27 vectors produced by pass 2 Test12= 3.50D-15 3.33D-09 XBig12= 4.30D-01 1.67D-01. 27 vectors produced by pass 3 Test12= 3.50D-15 3.33D-09 XBig12= 1.23D-03 9.17D-03. 27 vectors produced by pass 4 Test12= 3.50D-15 3.33D-09 XBig12= 1.35D-06 2.18D-04. 24 vectors produced by pass 5 Test12= 3.50D-15 3.33D-09 XBig12= 1.28D-09 6.80D-06. 3 vectors produced by pass 6 Test12= 3.50D-15 3.33D-09 XBig12= 8.16D-13 3.14D-07. 1 vectors produced by pass 7 Test12= 3.50D-15 3.33D-09 XBig12= 5.12D-16 5.63D-09. Inverted reduced A of dimension 163 with in-core refinement. Isotropic polarizability for W= 0.000000 39.95 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11634 -19.08012 -19.07961 -10.29853 -10.29753 Alpha occ. eigenvalues -- -10.19979 -10.19862 -1.14943 -1.10678 -1.06250 Alpha occ. eigenvalues -- -0.86581 -0.71290 -0.63589 -0.60975 -0.52958 Alpha occ. eigenvalues -- -0.50312 -0.48548 -0.46445 -0.44846 -0.42885 Alpha occ. eigenvalues -- -0.40419 -0.33924 -0.32699 -0.32202 -0.29416 Alpha virt. eigenvalues -- -0.11911 0.02062 0.05132 0.10213 0.13207 Alpha virt. eigenvalues -- 0.13637 0.18996 0.21672 0.31206 0.34328 Alpha virt. eigenvalues -- 0.38912 0.46988 0.62773 0.63329 0.70734 Alpha virt. eigenvalues -- 0.72243 0.72399 0.73335 0.75503 0.79684 Alpha virt. eigenvalues -- 0.80078 0.92252 0.96651 0.98503 1.07413 Alpha virt. eigenvalues -- 1.16642 1.29034 1.41411 1.48596 1.48833 Alpha virt. eigenvalues -- 1.52077 1.53447 1.56641 1.58090 1.63393 Alpha virt. eigenvalues -- 1.63592 1.73822 1.92936 2.11918 3.09011 Alpha virt. eigenvalues -- 3.32290 3.49244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.821425 0.183462 0.379873 -0.030455 -0.095532 -0.046862 2 C 0.183462 5.821427 -0.030455 0.379873 -0.095533 0.082243 3 H 0.379873 -0.030455 0.430427 -0.000891 0.001217 0.003830 4 H -0.030455 0.379873 -0.000891 0.430427 0.001217 -0.027184 5 O -0.095532 -0.095533 0.001217 0.001217 8.393475 0.188668 6 C -0.046862 0.082243 0.003830 -0.027184 0.188668 4.681262 7 O 0.004055 -0.076143 -0.000005 -0.001538 -0.040440 0.546765 8 C 0.082242 -0.046862 -0.027184 0.003830 0.188669 -0.084079 9 O -0.076142 0.004055 -0.001538 -0.000005 -0.040440 -0.000877 7 8 9 1 C 0.004055 0.082242 -0.076142 2 C -0.076143 -0.046862 0.004055 3 H -0.000005 -0.027184 -0.001538 4 H -0.001538 0.003830 -0.000005 5 O -0.040440 0.188669 -0.040440 6 C 0.546765 -0.084079 -0.000877 7 O 7.996425 -0.000877 -0.000001 8 C -0.000877 4.681265 0.546765 9 O -0.000001 0.546765 7.996424 Mulliken atomic charges: 1 1 C -0.222067 2 C -0.222068 3 H 0.244727 4 H 0.244727 5 O -0.501301 6 C 0.656233 7 O -0.428241 8 C 0.656231 9 O -0.428241 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.022660 2 C 0.022659 5 O -0.501301 6 C 0.656233 7 O -0.428241 8 C 0.656231 9 O -0.428241 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.116183 2 C -0.116180 3 H 0.106405 4 H 0.106405 5 O -0.738950 6 C 0.921769 7 O -0.542518 8 C 0.921771 9 O -0.542518 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.009778 2 C -0.009775 3 H 0.000000 4 H 0.000000 5 O -0.738950 6 C 0.921769 7 O -0.542518 8 C 0.921771 9 O -0.542518 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 625.7524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 4.2112 Z= 0.0001 Tot= 4.2112 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.6085 YY= -36.3799 ZZ= -37.4506 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.4621 YY= 3.7664 ZZ= 2.6957 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 4.2104 ZZZ= -0.0007 XYY= 0.0000 XXY= 11.6397 XXZ= 0.0029 XZZ= 0.0000 YZZ= -5.2996 YYZ= -0.0006 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -557.3689 YYYY= -198.2850 ZZZZ= -31.3591 XXXY= 0.0000 XXXZ= -0.0002 YYYX= 0.0000 YYYZ= -0.0003 ZZZX= 0.0002 ZZZY= -0.0002 XXYY= -109.0906 XXZZ= -80.8336 YYZZ= -44.0614 XXYZ= -0.0020 YYXZ= -0.0001 ZZXY= 0.0000 N-N= 2.711776198347D+02 E-N=-1.425077442343D+03 KE= 3.741457671780D+02 Exact polarizability: 68.430 0.000 36.867 0.000 0.000 14.553 Approx polarizability: 154.101 0.000 55.198 0.001 0.000 18.525 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0010 -0.0004 0.0005 7.8557 8.5360 13.3191 Low frequencies --- 174.6132 295.8743 386.0336 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 174.6131 295.8743 386.0336 Red. masses -- 15.6925 4.1142 13.1152 Frc consts -- 0.2819 0.2122 1.1515 IR Inten -- 0.8455 0.0000 7.7094 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 0.31 0.02 0.24 0.00 2 6 0.00 0.00 0.09 0.00 0.00 -0.31 -0.02 0.24 0.00 3 1 0.00 0.00 -0.08 0.00 0.00 0.60 -0.02 0.28 0.00 4 1 0.00 0.00 -0.08 0.00 0.00 -0.60 0.02 0.28 0.00 5 8 0.00 0.00 0.70 0.00 0.00 0.00 0.00 0.37 0.00 6 6 0.00 0.00 0.10 0.00 0.00 -0.13 0.02 0.12 0.00 7 8 0.00 0.00 -0.48 0.00 0.00 0.14 0.26 -0.47 0.00 8 6 0.00 0.00 0.10 0.00 0.00 0.13 -0.02 0.12 0.00 9 8 0.00 0.00 -0.48 0.00 0.00 -0.14 -0.26 -0.47 0.00 4 5 6 A A A Frequencies -- 542.2818 629.7731 650.1374 Red. masses -- 4.8643 11.3581 2.7174 Frc consts -- 0.8428 2.6542 0.6767 IR Inten -- 4.7828 0.2354 0.1771 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.18 0.00 -0.03 0.04 0.00 0.00 0.00 0.00 2 6 0.15 0.18 0.00 0.03 0.04 0.00 0.00 0.00 0.00 3 1 0.43 -0.41 0.00 0.26 -0.21 0.00 0.00 0.00 0.65 4 1 0.43 0.41 0.00 -0.26 -0.21 0.00 0.00 0.00 0.65 5 8 -0.12 0.00 0.00 0.00 -0.27 0.00 0.00 0.00 0.15 6 6 -0.13 0.15 0.00 0.39 -0.03 0.00 0.00 0.00 -0.24 7 8 0.02 -0.23 0.00 0.42 0.14 0.00 0.00 0.00 0.07 8 6 -0.13 -0.15 0.00 -0.39 -0.03 0.00 0.00 0.00 -0.24 9 8 0.02 0.23 0.00 -0.42 0.14 0.00 0.00 0.00 0.07 7 8 9 A A A Frequencies -- 699.6356 780.6303 829.5080 Red. masses -- 9.1262 6.7525 9.5354 Frc consts -- 2.6320 2.4244 3.8657 IR Inten -- 45.5358 0.0000 3.8805 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 0.19 0.00 0.00 0.00 0.18 0.01 0.45 0.00 2 6 0.35 -0.19 0.00 0.00 0.00 -0.18 -0.01 0.45 0.00 3 1 0.33 0.22 0.00 0.00 0.00 0.49 0.13 0.38 0.00 4 1 0.33 -0.22 0.00 0.00 0.00 -0.49 -0.13 0.38 0.00 5 8 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 -0.48 0.00 6 6 0.00 -0.36 0.00 0.00 0.00 0.46 -0.08 -0.06 0.00 7 8 -0.21 -0.07 0.00 0.00 0.00 -0.12 -0.10 -0.07 0.00 8 6 0.00 0.36 0.00 0.00 0.00 -0.46 0.08 -0.06 0.00 9 8 -0.21 0.07 0.00 0.00 0.00 0.12 0.10 -0.07 0.00 10 11 12 A A A Frequencies -- 850.4296 894.4820 1007.9731 Red. masses -- 11.4507 1.7505 4.0375 Frc consts -- 4.8793 0.8252 2.4169 IR Inten -- 97.7774 93.1981 29.7163 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.09 0.00 0.00 0.00 0.12 0.10 0.24 0.00 2 6 0.05 0.09 0.00 0.00 0.00 0.12 0.10 -0.24 0.00 3 1 0.26 -0.27 0.00 0.00 0.00 -0.68 -0.26 0.54 0.00 4 1 0.26 0.27 0.00 0.00 0.00 -0.68 -0.26 -0.54 0.00 5 8 0.70 0.00 0.00 0.00 0.00 0.04 0.04 0.00 0.00 6 6 -0.21 -0.01 0.00 0.00 0.00 -0.13 -0.11 0.23 0.00 7 8 -0.24 0.02 0.00 0.00 0.00 0.03 0.01 -0.04 0.00 8 6 -0.21 0.01 0.00 0.00 0.00 -0.13 -0.11 -0.23 0.00 9 8 -0.24 -0.02 0.00 0.00 0.00 0.03 0.01 0.04 0.00 13 14 15 A A A Frequencies -- 1036.1595 1087.0362 1203.8526 Red. masses -- 1.3375 1.7394 2.3110 Frc consts -- 0.8461 1.2110 1.9733 IR Inten -- 0.0000 82.4492 72.8794 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 0.03 0.07 0.00 -0.05 0.05 0.00 2 6 0.00 0.00 0.12 -0.03 0.07 0.00 0.05 0.05 0.00 3 1 0.00 0.00 0.70 0.58 -0.36 0.00 -0.51 0.42 0.00 4 1 0.00 0.00 -0.70 -0.58 -0.36 0.00 0.51 0.42 0.00 5 8 0.00 0.00 0.00 0.00 0.11 0.00 0.00 0.11 0.00 6 6 0.00 0.00 -0.01 0.04 -0.12 0.00 0.07 -0.20 0.00 7 8 0.00 0.00 0.00 -0.04 0.01 0.00 -0.01 0.03 0.00 8 6 0.00 0.00 0.01 -0.04 -0.12 0.00 -0.07 -0.20 0.00 9 8 0.00 0.00 0.00 0.04 0.01 0.00 0.01 0.03 0.00 16 17 18 A A A Frequencies -- 1349.9758 1655.4081 1809.2925 Red. masses -- 1.5212 6.4921 12.8980 Frc consts -- 1.6334 10.4820 24.8765 IR Inten -- 9.2408 3.1971 381.9536 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.13 0.00 0.49 -0.04 0.00 -0.05 0.02 0.00 2 6 -0.07 -0.13 0.00 -0.49 -0.04 0.00 -0.05 -0.02 0.00 3 1 0.58 -0.38 0.00 -0.03 0.50 0.00 0.08 -0.08 0.00 4 1 0.58 0.38 0.00 0.03 0.50 0.00 0.08 0.08 0.00 5 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.01 -0.03 0.00 0.51 0.27 0.00 7 8 0.02 0.01 0.00 0.03 0.03 0.00 -0.35 -0.15 0.00 8 6 -0.01 -0.01 0.00 -0.01 -0.03 0.00 0.51 -0.27 0.00 9 8 0.02 -0.01 0.00 -0.03 0.03 0.00 -0.35 0.15 0.00 19 20 21 A A A Frequencies -- 1882.7718 3280.8376 3304.1058 Red. masses -- 12.4789 1.0891 1.1080 Frc consts -- 26.0629 6.9069 7.1266 IR Inten -- 35.5536 1.1399 0.6980 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 -0.04 -0.05 0.00 -0.05 -0.05 0.00 2 6 0.03 0.02 0.00 -0.04 0.05 0.00 0.05 -0.05 0.00 3 1 0.14 -0.07 0.00 0.44 0.55 0.00 0.44 0.55 0.00 4 1 -0.14 -0.07 0.00 0.44 -0.55 0.00 -0.44 0.55 0.00 5 8 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.55 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.33 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.55 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 -0.33 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 Molecular mass: 98.00039 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 266.62143 760.894491027.51591 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32486 0.11383 0.08429 Rotational constants (GHZ): 6.76893 2.37187 1.75641 Zero-point vibrational energy 145650.2 (Joules/Mol) 34.81123 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 251.23 425.70 555.42 780.22 906.10 (Kelvin) 935.40 1006.62 1123.15 1193.48 1223.58 1286.96 1450.25 1490.80 1564.00 1732.07 1942.31 2381.76 2603.17 2708.89 4720.39 4753.87 Zero-point correction= 0.055475 (Hartree/Particle) Thermal correction to Energy= 0.060643 Thermal correction to Enthalpy= 0.061587 Thermal correction to Gibbs Free Energy= 0.026425 Sum of electronic and zero-point Energies= -377.129908 Sum of electronic and thermal Energies= -377.124740 Sum of electronic and thermal Enthalpies= -377.123796 Sum of electronic and thermal Free Energies= -377.158958 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 38.054 18.679 74.006 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.658 Rotational 0.889 2.981 26.836 Vibrational 36.277 12.717 7.512 Vibration 1 0.627 1.874 2.385 Vibration 2 0.690 1.681 1.440 Vibration 3 0.755 1.500 1.015 Vibration 4 0.897 1.157 0.560 Q Log10(Q) Ln(Q) Total Bot 0.700548D-12 -12.154562 -27.986914 Total V=0 0.230260D+14 13.362218 30.767645 Vib (Bot) 0.112406D-24 -24.949210 -57.447678 Vib (Bot) 1 0.115237D+01 0.061592 0.141821 Vib (Bot) 2 0.644247D+00 -0.190948 -0.439674 Vib (Bot) 3 0.466382D+00 -0.331258 -0.762750 Vib (Bot) 4 0.291533D+00 -0.535313 -1.232603 Vib (V=0) 0.369463D+01 0.567571 1.306880 Vib (V=0) 1 0.175617D+01 0.244566 0.563134 Vib (V=0) 2 0.131551D+01 0.119094 0.274223 Vib (V=0) 3 0.118375D+01 0.073259 0.168686 Vib (V=0) 4 0.107878D+01 0.032935 0.075835 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.381326D+08 7.581297 17.456581 Rotational 0.163437D+06 5.213350 12.004183 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011621 0.000034526 -0.000003845 2 6 0.000036905 -0.000001167 -0.000000108 3 1 0.000009990 -0.000021348 -0.000000318 4 1 -0.000023377 0.000003715 0.000000242 5 8 0.000032339 0.000041599 -0.000010035 6 6 -0.000030124 -0.000018845 -0.000001808 7 8 -0.000004182 -0.000000215 0.000005217 8 6 -0.000010431 -0.000035775 0.000009970 9 8 0.000000501 -0.000002490 0.000000684 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041599 RMS 0.000018761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030166 RMS 0.000011788 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.01350 0.01473 0.02128 0.02279 0.05853 Eigenvalues --- 0.06258 0.09639 0.10624 0.11225 0.18867 Eigenvalues --- 0.19382 0.21890 0.24058 0.28624 0.29415 Eigenvalues --- 0.33394 0.38158 0.38197 0.59345 0.86726 Eigenvalues --- 0.87560 Angle between quadratic step and forces= 46.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013413 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52129 0.00001 0.00000 -0.00001 -0.00001 2.52128 R2 2.03583 0.00000 0.00000 0.00001 0.00001 2.03585 R3 2.83171 0.00002 0.00000 0.00011 0.00011 2.83182 R4 2.03583 0.00000 0.00000 0.00001 0.00001 2.03585 R5 2.83171 0.00002 0.00000 0.00011 0.00011 2.83182 R6 2.69786 -0.00002 0.00000 -0.00010 -0.00010 2.69777 R7 2.69787 -0.00002 0.00000 -0.00011 -0.00011 2.69777 R8 2.28683 0.00000 0.00000 0.00000 0.00000 2.28683 R9 2.28683 0.00000 0.00000 0.00000 0.00000 2.28683 A1 2.25193 0.00002 0.00000 0.00024 0.00024 2.25216 A2 1.90356 0.00000 0.00000 -0.00001 -0.00001 1.90355 A3 2.12770 -0.00002 0.00000 -0.00023 -0.00023 2.12748 A4 2.25193 0.00002 0.00000 0.00024 0.00024 2.25216 A5 1.90356 0.00000 0.00000 -0.00001 -0.00001 1.90355 A6 2.12770 -0.00002 0.00000 -0.00023 -0.00023 2.12748 A7 1.88876 0.00003 0.00000 0.00011 0.00011 1.88887 A8 1.86445 -0.00001 0.00000 -0.00004 -0.00004 1.86441 A9 2.27921 0.00001 0.00000 0.00001 0.00001 2.27922 A10 2.13953 0.00001 0.00000 0.00003 0.00003 2.13956 A11 1.86445 -0.00001 0.00000 -0.00004 -0.00004 1.86441 A12 2.27921 0.00001 0.00000 0.00000 0.00000 2.27922 A13 2.13952 0.00001 0.00000 0.00004 0.00004 2.13956 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D3 -3.14154 0.00000 0.00000 -0.00005 -0.00005 3.14159 D4 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D5 -0.00015 0.00000 0.00000 0.00015 0.00015 0.00000 D6 3.14147 0.00000 0.00000 0.00012 0.00012 -3.14159 D7 3.14149 0.00000 0.00000 0.00010 0.00010 3.14159 D8 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D9 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D10 -3.14141 0.00000 0.00000 -0.00019 -0.00019 -3.14159 D11 -3.14150 0.00000 0.00000 -0.00009 -0.00009 -3.14159 D12 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D13 -0.00022 0.00000 0.00000 0.00022 0.00022 0.00000 D14 3.14132 0.00000 0.00000 0.00027 0.00027 3.14159 D15 0.00023 0.00000 0.00000 -0.00023 -0.00023 0.00000 D16 -3.14139 0.00000 0.00000 -0.00020 -0.00020 3.14159 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000407 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.992816D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3342 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0773 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4985 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0773 -DE/DX = 0.0 ! ! R5 R(2,6) 1.4985 -DE/DX = 0.0 ! ! R6 R(5,6) 1.4276 -DE/DX = 0.0 ! ! R7 R(5,8) 1.4277 -DE/DX = 0.0 ! ! R8 R(6,7) 1.2101 -DE/DX = 0.0 ! ! R9 R(8,9) 1.2101 -DE/DX = 0.0 ! ! A1 A(2,1,3) 129.0259 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.0657 -DE/DX = 0.0 ! ! A3 A(3,1,8) 121.9083 -DE/DX = 0.0 ! ! A4 A(1,2,4) 129.0259 -DE/DX = 0.0 ! ! A5 A(1,2,6) 109.0658 -DE/DX = 0.0 ! ! A6 A(4,2,6) 121.9083 -DE/DX = 0.0 ! ! A7 A(6,5,8) 108.218 -DE/DX = 0.0 ! ! A8 A(2,6,5) 106.8253 -DE/DX = 0.0 ! ! A9 A(2,6,7) 130.5889 -DE/DX = 0.0 ! ! A10 A(5,6,7) 122.5858 -DE/DX = 0.0 ! ! A11 A(1,8,5) 106.8252 -DE/DX = 0.0 ! ! A12 A(1,8,9) 130.5892 -DE/DX = 0.0 ! ! A13 A(5,8,9) 122.5856 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0002 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -180.0023 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) 180.0031 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,8,5) -0.0085 -DE/DX = 0.0 ! ! D6 D(2,1,8,9) -180.007 -DE/DX = 0.0 ! ! D7 D(3,1,8,5) 179.9941 -DE/DX = 0.0 ! ! D8 D(3,1,8,9) -0.0043 -DE/DX = 0.0 ! ! D9 D(1,2,6,5) 0.0075 -DE/DX = 0.0 ! ! D10 D(1,2,6,7) -179.9893 -DE/DX = 0.0 ! ! D11 D(4,2,6,5) -179.9948 -DE/DX = 0.0 ! ! D12 D(4,2,6,7) 0.0084 -DE/DX = 0.0 ! ! D13 D(8,5,6,2) -0.0127 -DE/DX = 0.0 ! ! D14 D(8,5,6,7) 179.9844 -DE/DX = 0.0 ! ! D15 D(6,5,8,1) 0.0131 -DE/DX = 0.0 ! ! 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0.34721436,0.64311057,-0.00000134,-0.00000136,0.02190147,0.00000009,-0 .00000171,0.00186834,0.00000099,0.00000175,-0.00130472,0.00000215,0.00 000011,-0.00255392,-0.00002622,0.00002569,0.01365877,-0.00000414,-0.00 001053,0.00580766,-0.00000140,0.00000313,-0.00062994,-0.00005588,0.000 08709,-0.06989337,0.00008576,-0.00010416,0.03114572||0.00001162,-0.000 03453,0.00000385,-0.00003691,0.00000117,0.00000011,-0.00000999,0.00002 135,0.00000032,0.00002338,-0.00000372,-0.00000024,-0.00003234,-0.00004 160,0.00001003,0.00003012,0.00001884,0.00000181,0.00000418,0.00000022, -0.00000522,0.00001043,0.00003578,-0.00000997,-0.00000050,0.00000249,- 0.00000068|||@ A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 20 21:24:09 2013.